GENERAL INFO

Title: 000033743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10
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: -691.007133884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0157 -0.0042 -0.0001 1.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8209 -86.6647 -110.9001 1.5569 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -691.007133724 Eh
Zero-point correction 0.215805 Eh
Thermal correction to Energy 0.226933 Eh
Thermal correction to Enthalpy 0.227877 Eh
Thermal correction to Gibbs Free Energy 0.179310 Eh
Sum of electronic and zero-point Energies -690.791329 Eh
Sum of electronic and thermal Energies -690.780201 Eh
Sum of electronic and thermal Enthalpies -690.779256 Eh
Sum of electronic and thermal Free Energies -690.827824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0157 0.0047 0.0001 1.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8431 -86.6661 -110.9001 -1.5581 -0.0002 -0.0001

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