GENERAL INFO

Title: 000162030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.153552606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5624 1.5592 2.3010 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6711 -100.9991 -95.2303 10.1011 4.6315 -9.7188

JOB |

Energies

Energy Value Units
SCF Done: -658.153514591 Eh
Zero-point correction 0.321937 Eh
Thermal correction to Energy 0.339627 Eh
Thermal correction to Enthalpy 0.340572 Eh
Thermal correction to Gibbs Free Energy 0.274051 Eh
Sum of electronic and zero-point Energies -657.831578 Eh
Sum of electronic and thermal Energies -657.813887 Eh
Sum of electronic and thermal Enthalpies -657.812943 Eh
Sum of electronic and thermal Free Energies -657.879464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6370 1.5231 2.2402 3.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6171 -101.5974 -95.3245 9.7094 4.3019 -10.0012

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