GENERAL INFO

Title: 000146329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78735
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: -695.000751548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5640 1.5071 0.0953 1.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2288 -91.9199 -97.1854 3.6579 -0.0621 -0.0666

JOB |

Energies

Energy Value Units
SCF Done: -695.000711216 Eh
Zero-point correction 0.306080 Eh
Thermal correction to Energy 0.322864 Eh
Thermal correction to Enthalpy 0.323808 Eh
Thermal correction to Gibbs Free Energy 0.261372 Eh
Sum of electronic and zero-point Energies -694.694631 Eh
Sum of electronic and thermal Energies -694.677848 Eh
Sum of electronic and thermal Enthalpies -694.676903 Eh
Sum of electronic and thermal Free Energies -694.739339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7036 1.4376 -0.1889 1.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7822 -91.1165 -97.1708 -3.6600 0.1210 -0.2927

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