GENERAL INFO

Title: 000081783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 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: -958.143906565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1160 3.6461 -0.5938 3.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1448 -80.1405 -79.1433 0.3104 -0.5074 1.4332

JOB |

Energies

Energy Value Units
SCF Done: -958.143951731 Eh
Zero-point correction 0.157937 Eh
Thermal correction to Energy 0.169648 Eh
Thermal correction to Enthalpy 0.170592 Eh
Thermal correction to Gibbs Free Energy 0.117979 Eh
Sum of electronic and zero-point Energies -957.986014 Eh
Sum of electronic and thermal Energies -957.974304 Eh
Sum of electronic and thermal Enthalpies -957.973360 Eh
Sum of electronic and thermal Free Energies -958.025973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6682 3.6282 0.2323 3.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8716 -77.4290 -78.9164 3.7774 0.1808 -1.5157

Report data Creative Commons License
This HTML file Creative Commons License