GENERAL INFO

Title: 000136768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -694.999110931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5833 0.0001 0.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4615 -112.7434 -92.0426 0.0004 -0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -694.999110931 Eh
Zero-point correction 0.310286 Eh
Thermal correction to Energy 0.325479 Eh
Thermal correction to Enthalpy 0.326423 Eh
Thermal correction to Gibbs Free Energy 0.268170 Eh
Sum of electronic and zero-point Energies -694.688825 Eh
Sum of electronic and thermal Energies -694.673632 Eh
Sum of electronic and thermal Enthalpies -694.672688 Eh
Sum of electronic and thermal Free Energies -694.730941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5833 0.0004 0.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4615 -112.7766 -92.0426 0.0000 0.0000 0.0096

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