GENERAL INFO

Title: 000170706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102257
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: -505.652129134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1374 0.7924 0.5923 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4468 -73.8233 -73.7802 6.3029 1.1808 0.2891

JOB |

Energies

Energy Value Units
SCF Done: -505.652131325 Eh
Zero-point correction 0.281286 Eh
Thermal correction to Energy 0.297699 Eh
Thermal correction to Enthalpy 0.298643 Eh
Thermal correction to Gibbs Free Energy 0.235888 Eh
Sum of electronic and zero-point Energies -505.370845 Eh
Sum of electronic and thermal Energies -505.354432 Eh
Sum of electronic and thermal Enthalpies -505.353488 Eh
Sum of electronic and thermal Free Energies -505.416243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1590 0.7106 -0.6176 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7073 -73.6073 -73.6887 -5.8921 1.3742 -0.4018

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