GENERAL INFO

Title: 000184073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -846.250610661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4038 0.1018 2.1368 2.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3108 -104.8328 -118.5612 -0.8307 0.9782 -1.1345

JOB |

Energies

Energy Value Units
SCF Done: -846.250614609 Eh
Zero-point correction 0.327430 Eh
Thermal correction to Energy 0.343764 Eh
Thermal correction to Enthalpy 0.344708 Eh
Thermal correction to Gibbs Free Energy 0.281234 Eh
Sum of electronic and zero-point Energies -845.923185 Eh
Sum of electronic and thermal Energies -845.906851 Eh
Sum of electronic and thermal Enthalpies -845.905907 Eh
Sum of electronic and thermal Free Energies -845.969381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2884 0.0149 -2.2109 2.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1336 -105.0077 -118.2185 -0.1780 -2.1087 1.4949

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