GENERAL INFO

Title: meptyl-dinocap_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423991
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24N2O6
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: -1261.44098505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7703 -2.8678 3.9441 7.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8632 -165.0470 -157.6165 -4.7180 3.6385 2.8492

JOB |

Energies

Energy Value Units
SCF Done: -1261.44098505 Eh
Zero-point correction 0.406558 Eh
Thermal correction to Energy 0.433525 Eh
Thermal correction to Enthalpy 0.434469 Eh
Thermal correction to Gibbs Free Energy 0.347160 Eh
Sum of electronic and zero-point Energies -1261.034427 Eh
Sum of electronic and thermal Energies -1261.007460 Eh
Sum of electronic and thermal Enthalpies -1261.006516 Eh
Sum of electronic and thermal Free Energies -1261.093825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7703 -2.8678 3.9441 7.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8632 -165.0470 -157.6165 -4.7180 3.6385 2.8492

JOB |

Energies

Energy Value Units
SCF Done: -1261.44098505 Eh

Energy Value Units
HF -1261.4409851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7703 -2.8678 3.9441 7.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8633 -165.0470 -157.6165 -4.7180 3.6385 2.8492

JOB |

Energies

Energy Value Units
SCF Done: -1261.44098505 Eh

Energy Value Units
HF -1261.4409851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7703 -2.8678 3.9441 7.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8633 -165.0470 -157.6165 -4.7180 3.6385 2.8492

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.52713078 Eh

Energy Value Units
HF -1261.5271308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6694 -2.7733 3.8954 7.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8113 -164.1202 -156.8860 -4.8193 3.2637 2.8203

Report data Creative Commons License
This HTML file Creative Commons License