GENERAL INFO

Title: 000137921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 2
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: -501.150124834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4966 0.0082 4.3233 4.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6244 -80.0706 -70.5270 -0.0301 1.6852 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -501.150112800 Eh
Zero-point correction 0.211731 Eh
Thermal correction to Energy 0.223411 Eh
Thermal correction to Enthalpy 0.224355 Eh
Thermal correction to Gibbs Free Energy 0.174015 Eh
Sum of electronic and zero-point Energies -500.938382 Eh
Sum of electronic and thermal Energies -500.926702 Eh
Sum of electronic and thermal Enthalpies -500.925758 Eh
Sum of electronic and thermal Free Energies -500.976097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3229 -0.0053 -4.3395 4.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7683 -80.0710 -70.0489 -0.0189 2.1776 0.0112

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