GENERAL INFO

Title: 000006923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -464.057709633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1070 0.7940 0.0165 1.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8570 -58.5028 -71.5139 4.3570 0.1154 0.0984

JOB |

Energies

Energy Value Units
SCF Done: -464.057735144 Eh
Zero-point correction 0.212763 Eh
Thermal correction to Energy 0.223886 Eh
Thermal correction to Enthalpy 0.224830 Eh
Thermal correction to Gibbs Free Energy 0.177325 Eh
Sum of electronic and zero-point Energies -463.844972 Eh
Sum of electronic and thermal Energies -463.833849 Eh
Sum of electronic and thermal Enthalpies -463.832905 Eh
Sum of electronic and thermal Free Energies -463.880410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1431 0.7417 0.0010 1.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1507 -58.9626 -71.5157 4.6005 0.0007 0.0022

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