GENERAL INFO

Title: 000044368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28787
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: -807.596004335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3166 -0.3432 0.0001 0.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0498 -103.3857 -130.1510 1.5677 -0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -807.596019735 Eh
Zero-point correction 0.277909 Eh
Thermal correction to Energy 0.292477 Eh
Thermal correction to Enthalpy 0.293421 Eh
Thermal correction to Gibbs Free Energy 0.237203 Eh
Sum of electronic and zero-point Energies -807.318111 Eh
Sum of electronic and thermal Energies -807.303543 Eh
Sum of electronic and thermal Enthalpies -807.302599 Eh
Sum of electronic and thermal Free Energies -807.358817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3235 0.3367 0.0001 0.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0235 -103.4649 -130.1508 1.5122 0.0010 0.0004

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