GENERAL INFO

Title: 000157245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95118
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: -690.054908336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1651 1.5063 -0.0002 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6640 -81.8415 -105.0427 -8.8327 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -690.054908188 Eh
Zero-point correction 0.207527 Eh
Thermal correction to Energy 0.219028 Eh
Thermal correction to Enthalpy 0.219972 Eh
Thermal correction to Gibbs Free Energy 0.170690 Eh
Sum of electronic and zero-point Energies -689.847381 Eh
Sum of electronic and thermal Energies -689.835881 Eh
Sum of electronic and thermal Enthalpies -689.834936 Eh
Sum of electronic and thermal Free Energies -689.884218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1566 1.5072 0.0002 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5460 -81.9651 -105.0427 8.7606 0.0008 -0.0001

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