GENERAL INFO

Title: 000028036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18154
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: -807.595901946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5680 -0.2597 0.0000 0.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6022 -103.7334 -130.1445 -1.3097 -0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -807.595870957 Eh
Zero-point correction 0.277876 Eh
Thermal correction to Energy 0.292480 Eh
Thermal correction to Enthalpy 0.293424 Eh
Thermal correction to Gibbs Free Energy 0.237180 Eh
Sum of electronic and zero-point Energies -807.317995 Eh
Sum of electronic and thermal Energies -807.303391 Eh
Sum of electronic and thermal Enthalpies -807.302447 Eh
Sum of electronic and thermal Free Energies -807.358691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5730 -0.2483 0.0000 0.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6033 -103.7936 -130.1440 1.2258 -0.0007 -0.0002

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