GENERAL INFO

Title: 000283898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -767.927430729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3580 -0.3536 -0.1086 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7117 -91.0421 -92.9846 1.2022 1.0335 2.5141

JOB |

Energies

Energy Value Units
SCF Done: -767.927383532 Eh
Zero-point correction 0.285209 Eh
Thermal correction to Energy 0.299728 Eh
Thermal correction to Enthalpy 0.300672 Eh
Thermal correction to Gibbs Free Energy 0.244916 Eh
Sum of electronic and zero-point Energies -767.642175 Eh
Sum of electronic and thermal Energies -767.627656 Eh
Sum of electronic and thermal Enthalpies -767.626711 Eh
Sum of electronic and thermal Free Energies -767.682467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3861 -0.0049 -0.0754 2.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1368 -90.2729 -93.3655 1.2059 -0.5584 -2.4491

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