GENERAL INFO

Title: 000122558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90487
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: -582.950611956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5278 2.3710 0.0857 4.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0733 -86.3985 -87.1084 -6.1107 1.6327 -2.4098

JOB |

Energies

Energy Value Units
SCF Done: -582.950533987 Eh
Zero-point correction 0.314644 Eh
Thermal correction to Energy 0.331652 Eh
Thermal correction to Enthalpy 0.332597 Eh
Thermal correction to Gibbs Free Energy 0.267595 Eh
Sum of electronic and zero-point Energies -582.635890 Eh
Sum of electronic and thermal Energies -582.618882 Eh
Sum of electronic and thermal Enthalpies -582.617937 Eh
Sum of electronic and thermal Free Energies -582.682939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5114 2.3240 0.5826 4.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0413 -85.5942 -88.1052 -6.5680 0.2609 -2.0933

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