GENERAL INFO

Title: 000109174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85527
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: -503.253473982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3566 -0.8863 2.1029 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6281 -77.6865 -76.5331 1.6333 -1.0157 5.8460

JOB |

Energies

Energy Value Units
SCF Done: -503.253442819 Eh
Zero-point correction 0.239187 Eh
Thermal correction to Energy 0.251879 Eh
Thermal correction to Enthalpy 0.252823 Eh
Thermal correction to Gibbs Free Energy 0.201096 Eh
Sum of electronic and zero-point Energies -503.014256 Eh
Sum of electronic and thermal Energies -503.001564 Eh
Sum of electronic and thermal Enthalpies -503.000619 Eh
Sum of electronic and thermal Free Energies -503.052347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4185 -0.9198 2.0470 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6910 -78.0127 -76.0857 2.0422 -1.1949 5.7357

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