GENERAL INFO

Title: 000137884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12
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: -616.037956668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2482 0.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1431 -81.2497 -100.2370 0.0000 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -616.037956668 Eh
Zero-point correction 0.222940 Eh
Thermal correction to Energy 0.234873 Eh
Thermal correction to Enthalpy 0.235817 Eh
Thermal correction to Gibbs Free Energy 0.185290 Eh
Sum of electronic and zero-point Energies -615.815016 Eh
Sum of electronic and thermal Energies -615.803084 Eh
Sum of electronic and thermal Enthalpies -615.802140 Eh
Sum of electronic and thermal Free Energies -615.852667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2482 0.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1431 -81.2497 -100.2299 0.0000 0.0001 -0.0005

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