GENERAL INFO

Title: 000007393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4458
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: -464.058891624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6951 -1.5688 0.0009 1.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1398 -61.2248 -71.1433 -7.5942 0.0039 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -464.058892970 Eh
Zero-point correction 0.212237 Eh
Thermal correction to Energy 0.223612 Eh
Thermal correction to Enthalpy 0.224556 Eh
Thermal correction to Gibbs Free Energy 0.175828 Eh
Sum of electronic and zero-point Energies -463.846656 Eh
Sum of electronic and thermal Energies -463.835281 Eh
Sum of electronic and thermal Enthalpies -463.834337 Eh
Sum of electronic and thermal Free Energies -463.883064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6817 -1.5746 0.0001 1.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1436 -61.3911 -71.1433 -7.7801 0.0005 -0.0001

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