GENERAL INFO

Title: 000142101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.858122099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6482 0.2733 -1.8894 2.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2232 -76.7583 -84.4478 1.5190 6.7156 4.2692

JOB |

Energies

Energy Value Units
SCF Done: -580.858110576 Eh
Zero-point correction 0.291393 Eh
Thermal correction to Energy 0.306203 Eh
Thermal correction to Enthalpy 0.307148 Eh
Thermal correction to Gibbs Free Energy 0.249025 Eh
Sum of electronic and zero-point Energies -580.566717 Eh
Sum of electronic and thermal Energies -580.551907 Eh
Sum of electronic and thermal Enthalpies -580.550963 Eh
Sum of electronic and thermal Free Energies -580.609085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6331 0.2410 -1.8989 2.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1146 -76.5972 -84.7833 1.6575 6.6076 4.1743

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