GENERAL INFO

Title: 000079329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -934.844257976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0072 -1.1113 -0.0001 3.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4272 -63.4744 -70.9257 3.7482 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -934.844258043 Eh
Zero-point correction 0.117708 Eh
Thermal correction to Energy 0.127566 Eh
Thermal correction to Enthalpy 0.128510 Eh
Thermal correction to Gibbs Free Energy 0.080769 Eh
Sum of electronic and zero-point Energies -934.726550 Eh
Sum of electronic and thermal Energies -934.716692 Eh
Sum of electronic and thermal Enthalpies -934.715748 Eh
Sum of electronic and thermal Free Energies -934.763489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0075 1.1105 0.0001 3.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5309 -63.5070 -70.9257 -4.1771 -0.0003 0.0000

Report data Creative Commons License
This HTML file Creative Commons License