GENERAL INFO

Title: 000008655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.013292290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9098 3.6037 1.3943 4.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6479 -65.1834 -77.0740 -12.1105 2.7326 -0.2752

JOB |

Energies

Energy Value Units
SCF Done: -649.013267200 Eh
Zero-point correction 0.173931 Eh
Thermal correction to Energy 0.187160 Eh
Thermal correction to Enthalpy 0.188104 Eh
Thermal correction to Gibbs Free Energy 0.133761 Eh
Sum of electronic and zero-point Energies -648.839336 Eh
Sum of electronic and thermal Energies -648.826107 Eh
Sum of electronic and thermal Enthalpies -648.825163 Eh
Sum of electronic and thermal Free Energies -648.879506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1591 3.6020 0.9714 4.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1022 -63.8946 -77.6762 -10.8611 3.9290 -0.7688

Report data Creative Commons License
This HTML file Creative Commons License