GENERAL INFO

Title: 000240535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.187650015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5394 0.8953 -2.3009 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7537 -90.8733 -99.8446 -5.1374 0.5465 2.9675

JOB |

Energies

Energy Value Units
SCF Done: -769.187641420 Eh
Zero-point correction 0.300269 Eh
Thermal correction to Energy 0.320097 Eh
Thermal correction to Enthalpy 0.321041 Eh
Thermal correction to Gibbs Free Energy 0.249647 Eh
Sum of electronic and zero-point Energies -768.887372 Eh
Sum of electronic and thermal Energies -768.867544 Eh
Sum of electronic and thermal Enthalpies -768.866600 Eh
Sum of electronic and thermal Free Energies -768.937995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6886 0.4747 -2.3841 2.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2058 -89.4519 -101.3791 -5.3593 0.3284 1.6075

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