GENERAL INFO

Title: 000142569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76285
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: -689.961592108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.8280 2.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3676 -81.4399 -105.5698 -0.0003 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -689.961592108 Eh
Zero-point correction 0.205885 Eh
Thermal correction to Energy 0.217101 Eh
Thermal correction to Enthalpy 0.218045 Eh
Thermal correction to Gibbs Free Energy 0.169608 Eh
Sum of electronic and zero-point Energies -689.755708 Eh
Sum of electronic and thermal Energies -689.744491 Eh
Sum of electronic and thermal Enthalpies -689.743547 Eh
Sum of electronic and thermal Free Energies -689.791984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.8280 2.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3676 -81.4399 -105.7128 -0.0001 -0.0002 -0.0004

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