GENERAL INFO

Title: 000088622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18
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: -809.926167172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3509 -0.4502 0.0009 0.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9510 -104.9601 -131.5615 0.2952 -0.0055 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -809.926162543 Eh
Zero-point correction 0.321083 Eh
Thermal correction to Energy 0.335550 Eh
Thermal correction to Enthalpy 0.336494 Eh
Thermal correction to Gibbs Free Energy 0.279950 Eh
Sum of electronic and zero-point Energies -809.605079 Eh
Sum of electronic and thermal Energies -809.590613 Eh
Sum of electronic and thermal Enthalpies -809.589669 Eh
Sum of electronic and thermal Free Energies -809.646213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3525 0.4489 -0.0009 0.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9691 -104.9868 -131.5614 -0.2910 0.0054 0.0044

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