GENERAL INFO

Title: 000018298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15598
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: -501.145261632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9064 -0.8265 -1.2391 1.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4430 -67.7814 -68.2726 2.5066 4.0161 -1.2116

JOB |

Energies

Energy Value Units
SCF Done: -501.145194118 Eh
Zero-point correction 0.213048 Eh
Thermal correction to Energy 0.224158 Eh
Thermal correction to Enthalpy 0.225102 Eh
Thermal correction to Gibbs Free Energy 0.175595 Eh
Sum of electronic and zero-point Energies -500.932146 Eh
Sum of electronic and thermal Energies -500.921036 Eh
Sum of electronic and thermal Enthalpies -500.920092 Eh
Sum of electronic and thermal Free Energies -500.969600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8664 -1.0349 -1.1038 1.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3324 -68.2719 -68.0991 2.6585 3.6752 -1.4042

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