GENERAL INFO

Title: 000276204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.726629138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1966 -0.9670 -0.4555 1.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5070 -107.5134 -107.0346 -11.6390 -0.1197 4.5437

JOB |

Energies

Energy Value Units
SCF Done: -768.726631554 Eh
Zero-point correction 0.272500 Eh
Thermal correction to Energy 0.289927 Eh
Thermal correction to Enthalpy 0.290871 Eh
Thermal correction to Gibbs Free Energy 0.226314 Eh
Sum of electronic and zero-point Energies -768.454132 Eh
Sum of electronic and thermal Energies -768.436704 Eh
Sum of electronic and thermal Enthalpies -768.435760 Eh
Sum of electronic and thermal Free Energies -768.500317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 -0.9635 0.4523 1.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0916 -106.9432 -107.0420 12.0652 -0.1385 -4.6308

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