GENERAL INFO

Title: 000151199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 4
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: -688.285823740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2376 -0.0457 -1.1793 1.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4687 -77.0885 -88.3364 -7.5481 -9.4168 -0.3191

JOB |

Energies

Energy Value Units
SCF Done: -688.285846216 Eh
Zero-point correction 0.202558 Eh
Thermal correction to Energy 0.216599 Eh
Thermal correction to Enthalpy 0.217543 Eh
Thermal correction to Gibbs Free Energy 0.160573 Eh
Sum of electronic and zero-point Energies -688.083289 Eh
Sum of electronic and thermal Energies -688.069247 Eh
Sum of electronic and thermal Enthalpies -688.068303 Eh
Sum of electronic and thermal Free Energies -688.125273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2274 0.0930 -1.1785 1.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4308 -75.9278 -88.7492 -9.0397 8.7204 0.2874

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