GENERAL INFO

Title: 000040450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.898209545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0323 0.0624 -1.7241 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1230 -85.9004 -99.2545 3.1352 -4.8997 -2.8977

JOB |

Energies

Energy Value Units
SCF Done: -656.898229066 Eh
Zero-point correction 0.295075 Eh
Thermal correction to Energy 0.313508 Eh
Thermal correction to Enthalpy 0.314452 Eh
Thermal correction to Gibbs Free Energy 0.247955 Eh
Sum of electronic and zero-point Energies -656.603154 Eh
Sum of electronic and thermal Energies -656.584721 Eh
Sum of electronic and thermal Enthalpies -656.583777 Eh
Sum of electronic and thermal Free Energies -656.650274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1168 -2.1798 1.0528 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4750 -88.2143 -95.5761 1.1112 6.9205 5.6595

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