GENERAL INFO

Title: 000015008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9029
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: -688.291938648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9526 4.1549 0.2963 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0561 -70.9622 -84.5426 -8.7852 -0.6794 -0.1057

JOB |

Energies

Energy Value Units
SCF Done: -688.291935755 Eh
Zero-point correction 0.201292 Eh
Thermal correction to Energy 0.215826 Eh
Thermal correction to Enthalpy 0.216770 Eh
Thermal correction to Gibbs Free Energy 0.159218 Eh
Sum of electronic and zero-point Energies -688.090644 Eh
Sum of electronic and thermal Energies -688.076110 Eh
Sum of electronic and thermal Enthalpies -688.075165 Eh
Sum of electronic and thermal Free Energies -688.132718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8528 -4.2108 0.0102 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3448 -71.5209 -84.4821 -8.9026 -0.0271 -0.0767

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