GENERAL INFO

Title: 000010364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7654
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: -464.066793572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3078 -1.0534 -0.0002 1.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3563 -67.6219 -70.7841 -0.4916 -0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -464.066792626 Eh
Zero-point correction 0.212024 Eh
Thermal correction to Energy 0.223899 Eh
Thermal correction to Enthalpy 0.224844 Eh
Thermal correction to Gibbs Free Energy 0.174490 Eh
Sum of electronic and zero-point Energies -463.854769 Eh
Sum of electronic and thermal Energies -463.842893 Eh
Sum of electronic and thermal Enthalpies -463.841949 Eh
Sum of electronic and thermal Free Energies -463.892302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3125 -1.0475 0.0002 1.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2512 -67.5396 -70.7841 0.4630 -0.0001 0.0005

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