GENERAL INFO

Title: 000012974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -535.817469858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 4.8721 0.0003 4.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1315 -70.4906 -65.8202 -0.0671 0.0113 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -535.817478411 Eh
Zero-point correction 0.160854 Eh
Thermal correction to Energy 0.172437 Eh
Thermal correction to Enthalpy 0.173381 Eh
Thermal correction to Gibbs Free Energy 0.122740 Eh
Sum of electronic and zero-point Energies -535.656624 Eh
Sum of electronic and thermal Energies -535.645042 Eh
Sum of electronic and thermal Enthalpies -535.644098 Eh
Sum of electronic and thermal Free Energies -535.694739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0942 4.8712 -0.0003 4.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1310 -70.6753 -65.8203 -0.1668 0.0113 -0.0001

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