GENERAL INFO

Title: 000053142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 3
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: -534.636308355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4502 4.2842 -1.1248 4.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1803 -60.3560 -62.3686 13.3742 -0.7280 -0.3268

JOB |

Energies

Energy Value Units
SCF Done: -534.636291864 Eh
Zero-point correction 0.142682 Eh
Thermal correction to Energy 0.153079 Eh
Thermal correction to Enthalpy 0.154024 Eh
Thermal correction to Gibbs Free Energy 0.106302 Eh
Sum of electronic and zero-point Energies -534.493610 Eh
Sum of electronic and thermal Energies -534.483213 Eh
Sum of electronic and thermal Enthalpies -534.482268 Eh
Sum of electronic and thermal Free Energies -534.529990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5893 4.3877 0.4727 4.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9533 -59.6104 -62.4302 -13.0063 1.4776 0.3527

Report data Creative Commons License
This HTML file Creative Commons License