GENERAL INFO

Title: 000111696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88374
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: -772.321060076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8405 0.1837 0.4162 0.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7918 -102.6370 -117.5240 6.3026 -5.0880 -1.6504

JOB |

Energies

Energy Value Units
SCF Done: -772.321014061 Eh
Zero-point correction 0.339538 Eh
Thermal correction to Energy 0.358310 Eh
Thermal correction to Enthalpy 0.359255 Eh
Thermal correction to Gibbs Free Energy 0.288824 Eh
Sum of electronic and zero-point Energies -771.981476 Eh
Sum of electronic and thermal Energies -771.962704 Eh
Sum of electronic and thermal Enthalpies -771.961759 Eh
Sum of electronic and thermal Free Energies -772.032190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8420 -0.0996 -0.4416 0.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3582 -102.2637 -117.6710 -7.3519 4.2868 0.4886

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