GENERAL INFO

Title: 000176630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105728
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: -695.015215979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3447 -4.3662 0.6498 4.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6938 -104.0608 -96.2298 12.8840 -1.2008 2.4095

JOB |

Energies

Energy Value Units
SCF Done: -695.015209249 Eh
Zero-point correction 0.310374 Eh
Thermal correction to Energy 0.325162 Eh
Thermal correction to Enthalpy 0.326106 Eh
Thermal correction to Gibbs Free Energy 0.269895 Eh
Sum of electronic and zero-point Energies -694.704835 Eh
Sum of electronic and thermal Energies -694.690047 Eh
Sum of electronic and thermal Enthalpies -694.689103 Eh
Sum of electronic and thermal Free Energies -694.745314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2935 4.3789 0.7402 4.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7370 -103.9954 -96.3457 13.0318 1.4622 -2.7214

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