GENERAL INFO

Title: 000016678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12249
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: -503.313902882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7101 -0.7560 -0.0137 1.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4554 -68.0186 -77.6613 -5.1590 -0.0942 0.0524

JOB |

Energies

Energy Value Units
SCF Done: -503.313919498 Eh
Zero-point correction 0.239933 Eh
Thermal correction to Energy 0.252800 Eh
Thermal correction to Enthalpy 0.253744 Eh
Thermal correction to Gibbs Free Energy 0.202495 Eh
Sum of electronic and zero-point Energies -503.073987 Eh
Sum of electronic and thermal Energies -503.061120 Eh
Sum of electronic and thermal Enthalpies -503.060176 Eh
Sum of electronic and thermal Free Energies -503.111425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7500 -0.6603 0.0006 1.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6269 -68.6805 -77.6617 -4.9628 -0.0014 -0.0025

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