GENERAL INFO

Title: 000114494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -425.960993735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3933 -0.7166 1.6951 1.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3739 -61.6382 -59.2724 -4.1073 5.3824 3.1554

JOB |

Energies

Energy Value Units
SCF Done: -425.960975831 Eh
Zero-point correction 0.209108 Eh
Thermal correction to Energy 0.218466 Eh
Thermal correction to Enthalpy 0.219410 Eh
Thermal correction to Gibbs Free Energy 0.175126 Eh
Sum of electronic and zero-point Energies -425.751867 Eh
Sum of electronic and thermal Energies -425.742510 Eh
Sum of electronic and thermal Enthalpies -425.741566 Eh
Sum of electronic and thermal Free Energies -425.785849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3977 -0.7069 -1.6981 1.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2308 -61.7517 -59.3221 4.0768 5.1305 -3.2677

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