GENERAL INFO

Title: 000078518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1089.56539023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1320 3.6731 0.0028 4.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1390 -89.0098 -96.9409 -7.5314 0.0071 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1089.56538017 Eh
Zero-point correction 0.187025 Eh
Thermal correction to Energy 0.200743 Eh
Thermal correction to Enthalpy 0.201688 Eh
Thermal correction to Gibbs Free Energy 0.145091 Eh
Sum of electronic and zero-point Energies -1089.378355 Eh
Sum of electronic and thermal Energies -1089.364637 Eh
Sum of electronic and thermal Enthalpies -1089.363693 Eh
Sum of electronic and thermal Free Energies -1089.420289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2353 3.5827 -0.0020 4.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0329 -89.5104 -96.9407 8.5620 0.0072 -0.0088

Report data Creative Commons License
This HTML file Creative Commons License