GENERAL INFO

Title: 000096267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64440
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: -573.907780078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7189 -5.8239 0.0094 6.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1135 -69.2108 -72.6547 1.9348 -0.0129 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -573.907781736 Eh
Zero-point correction 0.170244 Eh
Thermal correction to Energy 0.182035 Eh
Thermal correction to Enthalpy 0.182980 Eh
Thermal correction to Gibbs Free Energy 0.132336 Eh
Sum of electronic and zero-point Energies -573.737538 Eh
Sum of electronic and thermal Energies -573.725746 Eh
Sum of electronic and thermal Enthalpies -573.724802 Eh
Sum of electronic and thermal Free Energies -573.775446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6900 -5.8373 0.0019 6.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9135 -69.4413 -72.6548 -2.1602 -0.0037 0.0088

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