GENERAL INFO

Title: 000299490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188015
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: -768.715176691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.9747 -0.0024 1.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9001 -85.0047 -107.8035 -0.0015 4.9481 0.0195

JOB |

Energies

Energy Value Units
SCF Done: -768.715309638 Eh
Zero-point correction 0.276150 Eh
Thermal correction to Energy 0.291700 Eh
Thermal correction to Enthalpy 0.292644 Eh
Thermal correction to Gibbs Free Energy 0.234058 Eh
Sum of electronic and zero-point Energies -768.439159 Eh
Sum of electronic and thermal Energies -768.423610 Eh
Sum of electronic and thermal Enthalpies -768.422666 Eh
Sum of electronic and thermal Free Energies -768.481252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.9728 0.0006 1.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6679 -84.7829 -109.0320 -0.0002 -2.6698 0.0006

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