GENERAL INFO

Title: 000118100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93194
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: -696.171839676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0151 -1.0462 3.2178 3.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4355 -104.7470 -99.6831 -7.3541 6.7002 -2.2397

JOB |

Energies

Energy Value Units
SCF Done: -696.171830498 Eh
Zero-point correction 0.329072 Eh
Thermal correction to Energy 0.345549 Eh
Thermal correction to Enthalpy 0.346493 Eh
Thermal correction to Gibbs Free Energy 0.287604 Eh
Sum of electronic and zero-point Energies -695.842758 Eh
Sum of electronic and thermal Energies -695.826282 Eh
Sum of electronic and thermal Enthalpies -695.825338 Eh
Sum of electronic and thermal Free Energies -695.884226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1063 -1.0704 3.1506 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4176 -104.1302 -99.6040 -7.7261 6.6422 -2.7280

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