GENERAL INFO

Title: 000006937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3237
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: -503.313966394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5849 -0.7928 -0.0744 1.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8604 -65.2554 -77.6484 -3.8761 -0.2762 0.0823

JOB |

Energies

Energy Value Units
SCF Done: -503.313970742 Eh
Zero-point correction 0.239469 Eh
Thermal correction to Energy 0.252634 Eh
Thermal correction to Enthalpy 0.253578 Eh
Thermal correction to Gibbs Free Energy 0.200103 Eh
Sum of electronic and zero-point Energies -503.074502 Eh
Sum of electronic and thermal Energies -503.061337 Eh
Sum of electronic and thermal Enthalpies -503.060393 Eh
Sum of electronic and thermal Free Energies -503.113868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6031 0.7566 0.0594 1.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4200 -65.4637 -77.6514 3.9866 0.2076 -0.0132

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