GENERAL INFO

Title: 000032415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14
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: -807.588773136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6315 -0.0015 0.0002 0.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4273 -103.5667 -130.1045 0.4117 0.0014 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -807.588773531 Eh
Zero-point correction 0.277307 Eh
Thermal correction to Energy 0.292066 Eh
Thermal correction to Enthalpy 0.293010 Eh
Thermal correction to Gibbs Free Energy 0.235992 Eh
Sum of electronic and zero-point Energies -807.311467 Eh
Sum of electronic and thermal Energies -807.296708 Eh
Sum of electronic and thermal Enthalpies -807.295763 Eh
Sum of electronic and thermal Free Energies -807.352782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6314 0.0095 0.0002 0.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4893 -103.5767 -130.1045 0.3668 -0.0013 0.0001

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