GENERAL INFO

Title: 000075075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49337
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: -688.264633222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3552 1.0008 0.3917 1.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9550 -76.0025 -81.9766 4.4049 -2.5523 -0.6911

JOB |

Energies

Energy Value Units
SCF Done: -688.264628753 Eh
Zero-point correction 0.201402 Eh
Thermal correction to Energy 0.216344 Eh
Thermal correction to Enthalpy 0.217288 Eh
Thermal correction to Gibbs Free Energy 0.158797 Eh
Sum of electronic and zero-point Energies -688.063227 Eh
Sum of electronic and thermal Energies -688.048285 Eh
Sum of electronic and thermal Enthalpies -688.047341 Eh
Sum of electronic and thermal Free Energies -688.105832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4046 0.9814 0.3932 1.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4490 -76.3937 -81.9665 3.9889 -2.4065 -0.4224

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