GENERAL INFO

Title: 000142068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.775041171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.3702 0.0002 2.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4773 -87.8078 -88.2170 0.0000 0.0102 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -581.775041169 Eh
Zero-point correction 0.293105 Eh
Thermal correction to Energy 0.309274 Eh
Thermal correction to Enthalpy 0.310218 Eh
Thermal correction to Gibbs Free Energy 0.251488 Eh
Sum of electronic and zero-point Energies -581.481936 Eh
Sum of electronic and thermal Energies -581.465767 Eh
Sum of electronic and thermal Enthalpies -581.464823 Eh
Sum of electronic and thermal Free Energies -581.523553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3702 0.0000 2.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4773 -87.6073 -88.2170 0.0000 -0.0008 0.0004

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