GENERAL INFO

Title: 000106764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86367
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: -696.173105206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1177 0.4548 0.3452 2.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5990 -88.1892 -95.2932 -2.4519 2.4327 2.0791

JOB |

Energies

Energy Value Units
SCF Done: -696.173052762 Eh
Zero-point correction 0.325616 Eh
Thermal correction to Energy 0.344651 Eh
Thermal correction to Enthalpy 0.345595 Eh
Thermal correction to Gibbs Free Energy 0.276219 Eh
Sum of electronic and zero-point Energies -695.847437 Eh
Sum of electronic and thermal Energies -695.828402 Eh
Sum of electronic and thermal Enthalpies -695.827458 Eh
Sum of electronic and thermal Free Energies -695.896834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1435 0.3240 -0.3308 2.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9449 -87.7423 -95.5300 0.7755 2.4810 -1.3686

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