GENERAL INFO

Title: 000165303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -768.669791777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8585 -0.7316 -0.5195 1.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5695 -101.3462 -102.9967 -3.2344 -5.2650 -1.2820

JOB |

Energies

Energy Value Units
SCF Done: -768.669739447 Eh
Zero-point correction 0.274782 Eh
Thermal correction to Energy 0.290888 Eh
Thermal correction to Enthalpy 0.291833 Eh
Thermal correction to Gibbs Free Energy 0.227535 Eh
Sum of electronic and zero-point Energies -768.394957 Eh
Sum of electronic and thermal Energies -768.378851 Eh
Sum of electronic and thermal Enthalpies -768.377907 Eh
Sum of electronic and thermal Free Energies -768.442204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8951 0.3554 0.7843 1.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8985 -100.6075 -103.1037 -0.0707 5.7210 0.1935

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