GENERAL INFO

Title: 000081747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.871131941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1717 2.4391 0.0003 4.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1588 -65.5848 -72.3436 -8.0928 0.0026 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -573.871123301 Eh
Zero-point correction 0.170412 Eh
Thermal correction to Energy 0.182156 Eh
Thermal correction to Enthalpy 0.183100 Eh
Thermal correction to Gibbs Free Energy 0.132741 Eh
Sum of electronic and zero-point Energies -573.700711 Eh
Sum of electronic and thermal Energies -573.688967 Eh
Sum of electronic and thermal Enthalpies -573.688023 Eh
Sum of electronic and thermal Free Energies -573.738382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9839 2.6656 0.0003 4.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0465 -67.1053 -72.3433 -8.4851 0.0019 0.0019

Report data Creative Commons License
This HTML file Creative Commons License