GENERAL INFO

Title: 000243713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147485
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: -769.228874161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.0110 0.0003 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4720 -95.9736 -105.3310 -0.0002 -11.6938 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -769.228782773 Eh
Zero-point correction 0.304219 Eh
Thermal correction to Energy 0.321431 Eh
Thermal correction to Enthalpy 0.322376 Eh
Thermal correction to Gibbs Free Energy 0.253672 Eh
Sum of electronic and zero-point Energies -768.924564 Eh
Sum of electronic and thermal Energies -768.907351 Eh
Sum of electronic and thermal Enthalpies -768.906407 Eh
Sum of electronic and thermal Free Energies -768.975111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 2.0106 0.0008 2.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7377 -96.2798 -102.0658 -0.0029 13.9365 -0.0004

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