GENERAL INFO

Title: 000118134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -583.020234286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6053 -0.6887 -1.3285 3.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8427 -85.7799 -86.1071 3.6664 6.4410 -0.2135

JOB |

Energies

Energy Value Units
SCF Done: -583.020209151 Eh
Zero-point correction 0.322181 Eh
Thermal correction to Energy 0.336569 Eh
Thermal correction to Enthalpy 0.337513 Eh
Thermal correction to Gibbs Free Energy 0.281080 Eh
Sum of electronic and zero-point Energies -582.698028 Eh
Sum of electronic and thermal Energies -582.683640 Eh
Sum of electronic and thermal Enthalpies -582.682696 Eh
Sum of electronic and thermal Free Energies -582.739129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6155 0.6747 1.3077 3.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6586 -85.7688 -86.0252 -3.6764 -6.4187 -0.1813

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