GENERAL INFO

Title: 000160065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96331
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: -695.030660042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1294 -1.3518 -1.1812 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8105 -92.1362 -98.9542 -0.6140 3.1027 -2.1998

JOB |

Energies

Energy Value Units
SCF Done: -695.030665053 Eh
Zero-point correction 0.305793 Eh
Thermal correction to Energy 0.323429 Eh
Thermal correction to Enthalpy 0.324373 Eh
Thermal correction to Gibbs Free Energy 0.258269 Eh
Sum of electronic and zero-point Energies -694.724872 Eh
Sum of electronic and thermal Energies -694.707236 Eh
Sum of electronic and thermal Enthalpies -694.706292 Eh
Sum of electronic and thermal Free Energies -694.772396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1187 -1.3463 -1.1976 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0500 -92.0662 -99.2338 -0.9533 2.7391 -1.9329

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