GENERAL INFO

Title: 000067460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41267
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: -690.030978307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0933 -0.8810 0.0002 0.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9840 -85.3504 -105.1147 0.0319 0.0000 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -690.030978039 Eh
Zero-point correction 0.207416 Eh
Thermal correction to Energy 0.218869 Eh
Thermal correction to Enthalpy 0.219813 Eh
Thermal correction to Gibbs Free Energy 0.170014 Eh
Sum of electronic and zero-point Energies -689.823562 Eh
Sum of electronic and thermal Energies -689.812109 Eh
Sum of electronic and thermal Enthalpies -689.811165 Eh
Sum of electronic and thermal Free Energies -689.860964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0949 0.8808 0.0002 0.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9853 -85.3210 -105.1147 0.0476 0.0000 -0.0006

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