GENERAL INFO

Title: 000112062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -613.154092174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1577 0.3677 -2.4796 2.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6536 -64.6719 -78.5002 6.4278 -7.9004 2.3978

JOB |

Energies

Energy Value Units
SCF Done: -613.154065711 Eh
Zero-point correction 0.198600 Eh
Thermal correction to Energy 0.211844 Eh
Thermal correction to Enthalpy 0.212788 Eh
Thermal correction to Gibbs Free Energy 0.156200 Eh
Sum of electronic and zero-point Energies -612.955466 Eh
Sum of electronic and thermal Energies -612.942221 Eh
Sum of electronic and thermal Enthalpies -612.941277 Eh
Sum of electronic and thermal Free Energies -612.997865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1850 0.3821 -2.4643 2.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3798 -63.7947 -78.9469 5.2812 -7.8552 1.7017

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