GENERAL INFO

Title: 000093873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64844
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: -425.998928362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1185 2.3248 1.6524 3.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4492 -62.6068 -61.0660 -5.9376 -4.4835 -1.6990

JOB |

Energies

Energy Value Units
SCF Done: -425.998941848 Eh
Zero-point correction 0.209726 Eh
Thermal correction to Energy 0.219153 Eh
Thermal correction to Enthalpy 0.220097 Eh
Thermal correction to Gibbs Free Energy 0.174776 Eh
Sum of electronic and zero-point Energies -425.789216 Eh
Sum of electronic and thermal Energies -425.779789 Eh
Sum of electronic and thermal Enthalpies -425.778845 Eh
Sum of electronic and thermal Free Energies -425.824166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0380 2.6327 1.1736 3.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0253 -63.8027 -60.3635 -6.6603 -3.1753 -1.3010

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