GENERAL INFO

Title: 000145418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -766.244012482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0001 6.8557 6.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6459 -88.2727 -115.8104 -0.0004 0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -766.244012482 Eh
Zero-point correction 0.229794 Eh
Thermal correction to Energy 0.243816 Eh
Thermal correction to Enthalpy 0.244761 Eh
Thermal correction to Gibbs Free Energy 0.189959 Eh
Sum of electronic and zero-point Energies -766.014218 Eh
Sum of electronic and thermal Energies -766.000196 Eh
Sum of electronic and thermal Enthalpies -765.999252 Eh
Sum of electronic and thermal Free Energies -766.054054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0001 -6.8557 6.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6459 -88.2727 -115.4940 0.0000 -0.0015 0.0004

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