GENERAL INFO

Title: 000071603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -420.277296544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7121 -1.3512 0.0000 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5914 -49.6216 -54.9465 -6.1082 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -420.277301850 Eh
Zero-point correction 0.112543 Eh
Thermal correction to Energy 0.119827 Eh
Thermal correction to Enthalpy 0.120771 Eh
Thermal correction to Gibbs Free Energy 0.080390 Eh
Sum of electronic and zero-point Energies -420.164759 Eh
Sum of electronic and thermal Energies -420.157475 Eh
Sum of electronic and thermal Enthalpies -420.156530 Eh
Sum of electronic and thermal Free Energies -420.196912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6800 -1.3909 0.0000 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0490 -49.9692 -54.9466 5.8921 0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License