GENERAL INFO

Title: propisochlor_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369311
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H22ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1698 -1.0962 -1.4663 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5185 -129.6768 -121.6371 2.8994 -3.6827 -4.3334

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391125 Eh
Zero-point correction 0.347727 Eh
Thermal correction to Energy 0.368317 Eh
Thermal correction to Enthalpy 0.369261 Eh
Thermal correction to Gibbs Free Energy 0.298095 Eh
Sum of electronic and zero-point Energies -1250.206184 Eh
Sum of electronic and thermal Energies -1250.185594 Eh
Sum of electronic and thermal Enthalpies -1250.184650 Eh
Sum of electronic and thermal Free Energies -1250.255816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1698 -1.0962 -1.4663 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5185 -129.6768 -121.6371 2.8994 -3.6827 -4.3334

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391125 Eh

Energy Value Units
HF -1250.5539113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1698 -1.0962 -1.4663 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5185 -129.6768 -121.6371 2.8994 -3.6827 -4.3334

JOB |

Energies

Energy Value Units
SCF Done: -1250.55391125 Eh

Energy Value Units
HF -1250.5539113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1698 -1.0962 -1.4663 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5185 -129.6768 -121.6371 2.8994 -3.6827 -4.3334

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1250.61089544 Eh

Energy Value Units
HF -1250.6108954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1187 -1.0995 -1.4013 2.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7362 -129.1843 -121.4440 3.0191 -3.5880 -4.0734

Report data Creative Commons License
This HTML file Creative Commons License