GENERAL INFO

Title: 000108848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -772.322615824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6872 0.4307 -1.5843 3.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9424 -113.4078 -109.6080 4.4907 -4.5238 -3.8493

JOB |

Energies

Energy Value Units
SCF Done: -772.322621635 Eh
Zero-point correction 0.337736 Eh
Thermal correction to Energy 0.357900 Eh
Thermal correction to Enthalpy 0.358845 Eh
Thermal correction to Gibbs Free Energy 0.288136 Eh
Sum of electronic and zero-point Energies -771.984886 Eh
Sum of electronic and thermal Energies -771.964721 Eh
Sum of electronic and thermal Enthalpies -771.963777 Eh
Sum of electronic and thermal Free Energies -772.034486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6036 -0.2689 -1.7500 3.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7943 -113.5490 -110.4994 4.5360 4.9120 3.5612

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