GENERAL INFO

Title: 000137643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70842
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: -348.685984031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8386 0.7696 -1.3486 1.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6171 -47.8754 -48.6120 -1.4599 4.1069 -1.6635

JOB |

Energies

Energy Value Units
SCF Done: -348.685984753 Eh
Zero-point correction 0.177351 Eh
Thermal correction to Energy 0.184380 Eh
Thermal correction to Enthalpy 0.185324 Eh
Thermal correction to Gibbs Free Energy 0.146679 Eh
Sum of electronic and zero-point Energies -348.508634 Eh
Sum of electronic and thermal Energies -348.501605 Eh
Sum of electronic and thermal Enthalpies -348.500661 Eh
Sum of electronic and thermal Free Energies -348.539306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8204 -0.8221 1.3286 1.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4961 -47.7757 -48.8381 1.6244 -4.0739 -1.5850

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