GENERAL INFO

Title: 000136889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 1
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: -348.702965369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6256 -2.0156 0.3842 3.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5265 -52.4517 -47.7711 -6.0022 0.4038 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -348.702954579 Eh
Zero-point correction 0.173719 Eh
Thermal correction to Energy 0.182363 Eh
Thermal correction to Enthalpy 0.183307 Eh
Thermal correction to Gibbs Free Energy 0.140685 Eh
Sum of electronic and zero-point Energies -348.529236 Eh
Sum of electronic and thermal Energies -348.520592 Eh
Sum of electronic and thermal Enthalpies -348.519648 Eh
Sum of electronic and thermal Free Energies -348.562269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5185 -2.1447 -0.4022 3.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0668 -53.3002 -47.7491 6.2724 0.4086 -0.0164

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