GENERAL INFO

Title: 000106713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109109
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: -696.192072852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2951 -0.8500 1.4088 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2131 -99.3246 -99.2111 -0.7995 0.9043 3.4972

JOB |

Energies

Energy Value Units
SCF Done: -696.191848559 Eh
Zero-point correction 0.328825 Eh
Thermal correction to Energy 0.346154 Eh
Thermal correction to Enthalpy 0.347098 Eh
Thermal correction to Gibbs Free Energy 0.284190 Eh
Sum of electronic and zero-point Energies -695.863024 Eh
Sum of electronic and thermal Energies -695.845695 Eh
Sum of electronic and thermal Enthalpies -695.844750 Eh
Sum of electronic and thermal Free Energies -695.907659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3953 1.0600 -1.2307 1.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1111 -100.3014 -98.1745 0.2974 -0.1462 3.2261

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