GENERAL INFO

Title: 000028046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16
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: -846.846383800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1990 -0.7420 0.0057 0.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4434 -109.3879 -136.2633 -0.2959 0.0762 -0.1509

JOB |

Energies

Energy Value Units
SCF Done: -846.846396237 Eh
Zero-point correction 0.305576 Eh
Thermal correction to Energy 0.321884 Eh
Thermal correction to Enthalpy 0.322828 Eh
Thermal correction to Gibbs Free Energy 0.262806 Eh
Sum of electronic and zero-point Energies -846.540820 Eh
Sum of electronic and thermal Energies -846.524512 Eh
Sum of electronic and thermal Enthalpies -846.523568 Eh
Sum of electronic and thermal Free Energies -846.583591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 0.7412 0.0009 0.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4497 -109.4772 -136.2646 -0.2591 0.0013 -0.0009

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