GENERAL INFO

Title: 000081744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -572.714241748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5376 -4.9629 0.0915 5.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3748 -65.3252 -70.3895 -2.3007 0.2699 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -572.714242504 Eh
Zero-point correction 0.147527 Eh
Thermal correction to Energy 0.158463 Eh
Thermal correction to Enthalpy 0.159408 Eh
Thermal correction to Gibbs Free Energy 0.110430 Eh
Sum of electronic and zero-point Energies -572.566715 Eh
Sum of electronic and thermal Energies -572.555779 Eh
Sum of electronic and thermal Enthalpies -572.554835 Eh
Sum of electronic and thermal Free Energies -572.603813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7105 5.1476 0.0005 5.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1700 -66.5429 -70.3838 5.1085 0.0023 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License