GENERAL INFO

Title: 000079845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.316167006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1074 1.1654 -0.0006 1.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4775 -74.6102 -77.2212 1.6341 0.0002 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -503.316166800 Eh
Zero-point correction 0.239543 Eh
Thermal correction to Energy 0.252624 Eh
Thermal correction to Enthalpy 0.253568 Eh
Thermal correction to Gibbs Free Energy 0.201298 Eh
Sum of electronic and zero-point Energies -503.076624 Eh
Sum of electronic and thermal Energies -503.063543 Eh
Sum of electronic and thermal Enthalpies -503.062599 Eh
Sum of electronic and thermal Free Energies -503.114869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1087 -1.1641 0.0001 1.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3490 -74.5666 -77.2212 -1.7054 0.0003 0.0001

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