GENERAL INFO

Title: 000268932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O
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: -690.030407965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5586 0.8820 0.0000 1.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0295 -86.1327 -105.1129 -3.4484 -0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -690.030408510 Eh
Zero-point correction 0.207401 Eh
Thermal correction to Energy 0.218831 Eh
Thermal correction to Enthalpy 0.219775 Eh
Thermal correction to Gibbs Free Energy 0.170043 Eh
Sum of electronic and zero-point Energies -689.823008 Eh
Sum of electronic and thermal Energies -689.811578 Eh
Sum of electronic and thermal Enthalpies -689.810634 Eh
Sum of electronic and thermal Free Energies -689.860366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5597 -0.8813 0.0000 1.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0269 -86.1336 -105.1129 -3.4490 0.0006 -0.0004

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