GENERAL INFO

Title: 000012867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10471
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: -694.989145510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.8273 0.0037 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1653 -116.2465 -97.4952 0.0000 0.0145 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -694.989145488 Eh
Zero-point correction 0.304053 Eh
Thermal correction to Energy 0.321540 Eh
Thermal correction to Enthalpy 0.322485 Eh
Thermal correction to Gibbs Free Energy 0.260277 Eh
Sum of electronic and zero-point Energies -694.685092 Eh
Sum of electronic and thermal Energies -694.667605 Eh
Sum of electronic and thermal Enthalpies -694.666661 Eh
Sum of electronic and thermal Free Energies -694.728869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.8273 0.0047 1.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1653 -116.5486 -97.4952 -0.0003 0.0007 -0.0045

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