GENERAL INFO

Title: 000179783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 3
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: -847.424459120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0692 0.1707 -0.3362 1.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7337 -100.0649 -116.9101 -5.6180 -1.1209 3.1352

JOB |

Energies

Energy Value Units
SCF Done: -847.424501504 Eh
Zero-point correction 0.342906 Eh
Thermal correction to Energy 0.363060 Eh
Thermal correction to Enthalpy 0.364004 Eh
Thermal correction to Gibbs Free Energy 0.294431 Eh
Sum of electronic and zero-point Energies -847.081595 Eh
Sum of electronic and thermal Energies -847.061441 Eh
Sum of electronic and thermal Enthalpies -847.060497 Eh
Sum of electronic and thermal Free Energies -847.130070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0349 0.2400 0.3956 1.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8976 -100.0735 -116.5729 5.8168 -0.3666 -3.9349

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