GENERAL INFO

Title: 000106810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1
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: -621.025663364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4846 0.1270 -2.3982 3.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2902 -90.7763 -93.7418 -1.5344 11.1072 -1.0950

JOB |

Energies

Energy Value Units
SCF Done: -621.025679228 Eh
Zero-point correction 0.320617 Eh
Thermal correction to Energy 0.338578 Eh
Thermal correction to Enthalpy 0.339522 Eh
Thermal correction to Gibbs Free Energy 0.274212 Eh
Sum of electronic and zero-point Energies -620.705062 Eh
Sum of electronic and thermal Energies -620.687101 Eh
Sum of electronic and thermal Enthalpies -620.686157 Eh
Sum of electronic and thermal Free Energies -620.751467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4662 -0.2240 2.4103 3.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0771 -90.6625 -94.1178 1.8834 -11.1474 -1.0645

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