GENERAL INFO

Title: ofurace_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380929
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClNO3
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: -1284.06411857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8869 -6.2964 -1.2338 7.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4188 -122.1290 -115.4430 10.7647 2.7001 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -1284.06411857 Eh
Zero-point correction 0.280444 Eh
Thermal correction to Energy 0.298652 Eh
Thermal correction to Enthalpy 0.299596 Eh
Thermal correction to Gibbs Free Energy 0.233366 Eh
Sum of electronic and zero-point Energies -1283.783674 Eh
Sum of electronic and thermal Energies -1283.765467 Eh
Sum of electronic and thermal Enthalpies -1283.764523 Eh
Sum of electronic and thermal Free Energies -1283.830752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8869 -6.2964 -1.2338 7.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4188 -122.1291 -115.4430 10.7647 2.7001 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -1284.06411857 Eh

Energy Value Units
HF -1284.0641186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8869 -6.2964 -1.2338 7.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4188 -122.1290 -115.4430 10.7647 2.7001 0.3003

JOB |

Energies

Energy Value Units
SCF Done: -1284.06411857 Eh

Energy Value Units
HF -1284.0641186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8869 -6.2964 -1.2338 7.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4188 -122.1290 -115.4430 10.7647 2.7001 0.3003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1284.12523672 Eh

Energy Value Units
HF -1284.1252367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7529 -6.0998 -1.1981 6.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8255 -121.7053 -115.4037 10.5426 2.4651 0.2003

Report data Creative Commons License
This HTML file Creative Commons License