GENERAL INFO

Title: 000176776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 O 1
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: -690.041675728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0214 0.9023 -0.0001 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6838 -80.7573 -102.0913 -5.9581 0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -690.041662510 Eh
Zero-point correction 0.207013 Eh
Thermal correction to Energy 0.218691 Eh
Thermal correction to Enthalpy 0.219635 Eh
Thermal correction to Gibbs Free Energy 0.169433 Eh
Sum of electronic and zero-point Energies -689.834650 Eh
Sum of electronic and thermal Energies -689.822971 Eh
Sum of electronic and thermal Enthalpies -689.822027 Eh
Sum of electronic and thermal Free Energies -689.872230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0410 0.8102 -0.0001 4.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7871 -80.4742 -102.0909 -5.2812 0.0013 0.0001

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