GENERAL INFO

Title: 000288153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184368
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: -768.006355739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3054 1.2468 1.1322 2.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8019 -96.6326 -99.0859 -6.5429 6.9580 3.5171

JOB |

Energies

Energy Value Units
SCF Done: -768.006342027 Eh
Zero-point correction 0.282510 Eh
Thermal correction to Energy 0.298903 Eh
Thermal correction to Enthalpy 0.299847 Eh
Thermal correction to Gibbs Free Energy 0.239219 Eh
Sum of electronic and zero-point Energies -767.723832 Eh
Sum of electronic and thermal Energies -767.707439 Eh
Sum of electronic and thermal Enthalpies -767.706495 Eh
Sum of electronic and thermal Free Energies -767.767123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4443 0.7658 1.2599 2.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9009 -100.8018 -95.0558 -8.3887 6.4269 1.6177

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