GENERAL INFO

Title: 000067456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41271
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: -690.032292315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3693 -0.9810 -0.0004 1.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5362 -86.1548 -105.0686 1.0239 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -690.032282357 Eh
Zero-point correction 0.207442 Eh
Thermal correction to Energy 0.218816 Eh
Thermal correction to Enthalpy 0.219760 Eh
Thermal correction to Gibbs Free Energy 0.170297 Eh
Sum of electronic and zero-point Energies -689.824840 Eh
Sum of electronic and thermal Energies -689.813466 Eh
Sum of electronic and thermal Enthalpies -689.812522 Eh
Sum of electronic and thermal Free Energies -689.861985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3775 0.9779 0.0004 1.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5295 -86.1584 -105.0684 -0.9675 0.0001 0.0002

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