GENERAL INFO

Title: 000094825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61501
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: -696.145567743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3077 0.3550 -1.1001 2.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2393 -102.3607 -95.6933 -0.9254 -1.1260 4.0392

JOB |

Energies

Energy Value Units
SCF Done: -696.145568392 Eh
Zero-point correction 0.331088 Eh
Thermal correction to Energy 0.347556 Eh
Thermal correction to Enthalpy 0.348500 Eh
Thermal correction to Gibbs Free Energy 0.287209 Eh
Sum of electronic and zero-point Energies -695.814480 Eh
Sum of electronic and thermal Energies -695.798013 Eh
Sum of electronic and thermal Enthalpies -695.797068 Eh
Sum of electronic and thermal Free Energies -695.858359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3113 0.3382 -1.0978 2.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2570 -102.3641 -95.7034 -0.7978 -1.1732 4.0453

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