GENERAL INFO

Title: 000109101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85559
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: -695.024283181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4976 0.3162 -1.5121 1.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0161 -93.1509 -98.7355 -2.2616 6.0213 -0.2205

JOB |

Energies

Energy Value Units
SCF Done: -695.024231926 Eh
Zero-point correction 0.305997 Eh
Thermal correction to Energy 0.323741 Eh
Thermal correction to Enthalpy 0.324685 Eh
Thermal correction to Gibbs Free Energy 0.258742 Eh
Sum of electronic and zero-point Energies -694.718235 Eh
Sum of electronic and thermal Energies -694.700491 Eh
Sum of electronic and thermal Enthalpies -694.699547 Eh
Sum of electronic and thermal Free Energies -694.765490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5879 0.5443 1.4120 1.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8243 -92.7855 -98.0357 3.5930 5.7786 -0.2329

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