GENERAL INFO

Title: 000031835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19920
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: -573.932324265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1226 2.0381 0.0469 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8018 -72.0197 -72.3523 0.1864 -0.4251 -0.1348

JOB |

Energies

Energy Value Units
SCF Done: -573.932321672 Eh
Zero-point correction 0.171152 Eh
Thermal correction to Energy 0.182700 Eh
Thermal correction to Enthalpy 0.183644 Eh
Thermal correction to Gibbs Free Energy 0.133618 Eh
Sum of electronic and zero-point Energies -573.761170 Eh
Sum of electronic and thermal Energies -573.749622 Eh
Sum of electronic and thermal Enthalpies -573.748677 Eh
Sum of electronic and thermal Free Energies -573.798704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1779 2.0072 0.0130 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9558 -71.8726 -72.3522 0.4389 -0.0167 -0.0056

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