GENERAL INFO

Title: 000091149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.680156013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0619 -0.6595 -0.4361 0.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7886 -79.2599 -75.8887 -0.9771 1.0821 -0.4378

JOB |

Energies

Energy Value Units
SCF Done: -505.680155345 Eh
Zero-point correction 0.285541 Eh
Thermal correction to Energy 0.299448 Eh
Thermal correction to Enthalpy 0.300392 Eh
Thermal correction to Gibbs Free Energy 0.244723 Eh
Sum of electronic and zero-point Energies -505.394614 Eh
Sum of electronic and thermal Energies -505.380707 Eh
Sum of electronic and thermal Enthalpies -505.379763 Eh
Sum of electronic and thermal Free Energies -505.435432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0612 0.6642 -0.4291 0.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7813 -79.2461 -75.8796 -0.9146 -1.1266 0.3957

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