GENERAL INFO

Title: 000067444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -845.621443473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0556 0.0002 0.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2422 -109.6419 -132.1528 0.0011 -5.6739 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -845.621444900 Eh
Zero-point correction 0.283297 Eh
Thermal correction to Energy 0.298246 Eh
Thermal correction to Enthalpy 0.299190 Eh
Thermal correction to Gibbs Free Energy 0.241931 Eh
Sum of electronic and zero-point Energies -845.338148 Eh
Sum of electronic and thermal Energies -845.323199 Eh
Sum of electronic and thermal Enthalpies -845.322255 Eh
Sum of electronic and thermal Free Energies -845.379514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0555 -0.0002 0.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0729 -109.6390 -132.3219 -0.0008 -5.3190 -0.0008

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