GENERAL INFO

Title: 000075797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 1
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: -938.273918532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1106 -4.8571 1.7568 5.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5068 -71.8073 -79.5869 -10.4237 5.2517 3.2363

JOB |

Energies

Energy Value Units
SCF Done: -938.273901562 Eh
Zero-point correction 0.170835 Eh
Thermal correction to Energy 0.182343 Eh
Thermal correction to Enthalpy 0.183287 Eh
Thermal correction to Gibbs Free Energy 0.131909 Eh
Sum of electronic and zero-point Energies -938.103066 Eh
Sum of electronic and thermal Energies -938.091558 Eh
Sum of electronic and thermal Enthalpies -938.090614 Eh
Sum of electronic and thermal Free Energies -938.141993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2198 4.9324 1.3700 5.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7360 -71.9409 -78.6324 -8.1137 -3.8200 -2.8759

Report data Creative Commons License
This HTML file Creative Commons License