GENERAL INFO

Title: 000282233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O3
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: -693.967405809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3260 2.2701 -0.3833 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5066 -93.7668 -89.5256 -4.5162 -0.6357 5.6623

JOB |

Energies

Energy Value Units
SCF Done: -693.967439391 Eh
Zero-point correction 0.301815 Eh
Thermal correction to Energy 0.317863 Eh
Thermal correction to Enthalpy 0.318807 Eh
Thermal correction to Gibbs Free Energy 0.258156 Eh
Sum of electronic and zero-point Energies -693.665624 Eh
Sum of electronic and thermal Energies -693.649577 Eh
Sum of electronic and thermal Enthalpies -693.648632 Eh
Sum of electronic and thermal Free Energies -693.709283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2957 2.3188 -0.0520 2.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3430 -95.2976 -87.7152 4.1432 -1.3720 -4.5715

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