GENERAL INFO

Title: 000140755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -696.183617954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1419 2.7124 0.6303 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0581 -92.9987 -100.6335 -10.6996 -2.5931 1.8759

JOB |

Energies

Energy Value Units
SCF Done: -696.183656454 Eh
Zero-point correction 0.328805 Eh
Thermal correction to Energy 0.347004 Eh
Thermal correction to Enthalpy 0.347948 Eh
Thermal correction to Gibbs Free Energy 0.280198 Eh
Sum of electronic and zero-point Energies -695.854851 Eh
Sum of electronic and thermal Energies -695.836652 Eh
Sum of electronic and thermal Enthalpies -695.835708 Eh
Sum of electronic and thermal Free Energies -695.903458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1148 -2.7958 0.0123 3.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2685 -93.1321 -101.0707 -11.6197 0.0131 -0.0608

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