GENERAL INFO

Title: 000028544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22970
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: -425.991392878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5090 -0.6421 -0.2023 4.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6583 -57.5172 -61.4076 -1.4431 -0.2602 -0.0752

JOB |

Energies

Energy Value Units
SCF Done: -425.991385655 Eh
Zero-point correction 0.206713 Eh
Thermal correction to Energy 0.217312 Eh
Thermal correction to Enthalpy 0.218256 Eh
Thermal correction to Gibbs Free Energy 0.171624 Eh
Sum of electronic and zero-point Energies -425.784673 Eh
Sum of electronic and thermal Energies -425.774074 Eh
Sum of electronic and thermal Enthalpies -425.773129 Eh
Sum of electronic and thermal Free Energies -425.819762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5123 -0.6106 0.2258 4.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6131 -57.4441 -61.4162 1.1854 -0.4044 0.0401

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