GENERAL INFO

Title: 000143154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75835
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: -503.309904697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9740 0.3480 -1.3297 1.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0781 -67.5829 -77.1186 0.8455 -1.1016 -0.6206

JOB |

Energies

Energy Value Units
SCF Done: -503.309898923 Eh
Zero-point correction 0.239388 Eh
Thermal correction to Energy 0.252764 Eh
Thermal correction to Enthalpy 0.253708 Eh
Thermal correction to Gibbs Free Energy 0.199494 Eh
Sum of electronic and zero-point Energies -503.070511 Eh
Sum of electronic and thermal Energies -503.057135 Eh
Sum of electronic and thermal Enthalpies -503.056191 Eh
Sum of electronic and thermal Free Energies -503.110405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9233 0.4273 1.3424 1.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5121 -67.4707 -77.1607 -0.7931 -1.0164 0.5478

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