GENERAL INFO

Title: 000077813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -497.810794680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3840 -0.0005 1.3952 6.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6621 -69.3522 -55.8072 0.0004 1.5471 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -497.810786468 Eh
Zero-point correction 0.158868 Eh
Thermal correction to Energy 0.168907 Eh
Thermal correction to Enthalpy 0.169851 Eh
Thermal correction to Gibbs Free Energy 0.123640 Eh
Sum of electronic and zero-point Energies -497.651918 Eh
Sum of electronic and thermal Energies -497.641879 Eh
Sum of electronic and thermal Enthalpies -497.640935 Eh
Sum of electronic and thermal Free Energies -497.687146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4115 -0.0001 -1.2628 6.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8236 -69.3522 -55.6948 -0.0001 1.2732 -0.0001

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