GENERAL INFO

Title: 000046343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -769.201730245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0437 0.7583 -0.0282 0.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8762 -87.2834 -107.1918 0.0947 4.6912 -0.6806

JOB |

Energies

Energy Value Units
SCF Done: -769.201721787 Eh
Zero-point correction 0.302063 Eh
Thermal correction to Energy 0.320851 Eh
Thermal correction to Enthalpy 0.321795 Eh
Thermal correction to Gibbs Free Energy 0.251919 Eh
Sum of electronic and zero-point Energies -768.899658 Eh
Sum of electronic and thermal Energies -768.880871 Eh
Sum of electronic and thermal Enthalpies -768.879927 Eh
Sum of electronic and thermal Free Energies -768.949803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 -0.7588 0.0085 0.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9757 -87.2309 -107.1134 -0.1267 -4.9759 -0.2442

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