GENERAL INFO

Title: 000172717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107783
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: -696.198335998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 -1.0197 1.7312 2.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9189 -98.2091 -101.3672 5.2940 -3.5427 2.1875

JOB |

Energies

Energy Value Units
SCF Done: -696.198155453 Eh
Zero-point correction 0.328568 Eh
Thermal correction to Energy 0.345652 Eh
Thermal correction to Enthalpy 0.346596 Eh
Thermal correction to Gibbs Free Energy 0.284338 Eh
Sum of electronic and zero-point Energies -695.869587 Eh
Sum of electronic and thermal Energies -695.852503 Eh
Sum of electronic and thermal Enthalpies -695.851559 Eh
Sum of electronic and thermal Free Energies -695.913818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9289 1.9190 -0.3877 2.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2031 -101.6323 -97.7022 -6.8238 -0.4963 0.5681

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