GENERAL INFO

Title: 000166356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103646
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: -582.995769751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2493 2.7336 2.0919 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8096 -90.1532 -90.1957 10.5735 5.0351 -3.9574

JOB |

Energies

Energy Value Units
SCF Done: -582.995751427 Eh
Zero-point correction 0.319545 Eh
Thermal correction to Energy 0.334843 Eh
Thermal correction to Enthalpy 0.335787 Eh
Thermal correction to Gibbs Free Energy 0.275180 Eh
Sum of electronic and zero-point Energies -582.676206 Eh
Sum of electronic and thermal Energies -582.660909 Eh
Sum of electronic and thermal Enthalpies -582.659964 Eh
Sum of electronic and thermal Free Energies -582.720571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0597 -3.5044 0.0826 3.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8116 -95.4800 -86.5544 11.7401 2.1588 0.3890

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