GENERAL INFO

Title: 000250111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O3
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: -692.846425053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7407 -2.6227 0.7366 2.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8340 -93.5090 -91.6075 -2.1291 1.8023 1.3809

JOB |

Energies

Energy Value Units
SCF Done: -692.846447069 Eh
Zero-point correction 0.275395 Eh
Thermal correction to Energy 0.292382 Eh
Thermal correction to Enthalpy 0.293326 Eh
Thermal correction to Gibbs Free Energy 0.229681 Eh
Sum of electronic and zero-point Energies -692.571052 Eh
Sum of electronic and thermal Energies -692.554065 Eh
Sum of electronic and thermal Enthalpies -692.553121 Eh
Sum of electronic and thermal Free Energies -692.616766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7201 2.6873 0.4790 2.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8143 -93.6526 -91.3629 -2.1035 -1.6534 -1.2006

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