GENERAL INFO

Title: 000104166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -621.069851192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 0.8048 -0.1173 1.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9731 -92.8318 -95.8104 -6.4929 1.7390 -2.4726

JOB |

Energies

Energy Value Units
SCF Done: -621.069867561 Eh
Zero-point correction 0.324261 Eh
Thermal correction to Energy 0.341136 Eh
Thermal correction to Enthalpy 0.342080 Eh
Thermal correction to Gibbs Free Energy 0.280260 Eh
Sum of electronic and zero-point Energies -620.745607 Eh
Sum of electronic and thermal Energies -620.728731 Eh
Sum of electronic and thermal Enthalpies -620.727787 Eh
Sum of electronic and thermal Free Energies -620.789608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5351 -0.7593 -0.0906 1.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4467 -92.4831 -95.8068 -6.8202 -1.6240 2.6194

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