GENERAL INFO

Title: 000107781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -614.866152508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1821 0.7115 0.0001 0.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4396 -78.8812 -99.9464 -1.0526 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -614.866152553 Eh
Zero-point correction 0.202900 Eh
Thermal correction to Energy 0.213412 Eh
Thermal correction to Enthalpy 0.214356 Eh
Thermal correction to Gibbs Free Energy 0.166928 Eh
Sum of electronic and zero-point Energies -614.663253 Eh
Sum of electronic and thermal Energies -614.652741 Eh
Sum of electronic and thermal Enthalpies -614.651796 Eh
Sum of electronic and thermal Free Energies -614.699225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1820 -0.7115 0.0001 0.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4445 -78.8817 -99.9464 -1.0623 0.0003 0.0001

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