GENERAL INFO

Title: 000181202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12
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: -806.344091754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0565 -1.7158 -0.0005 2.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9563 -102.8556 -128.2334 0.3929 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -806.344092291 Eh
Zero-point correction 0.254968 Eh
Thermal correction to Energy 0.268408 Eh
Thermal correction to Enthalpy 0.269352 Eh
Thermal correction to Gibbs Free Energy 0.215702 Eh
Sum of electronic and zero-point Energies -806.089124 Eh
Sum of electronic and thermal Energies -806.075684 Eh
Sum of electronic and thermal Enthalpies -806.074740 Eh
Sum of electronic and thermal Free Energies -806.128390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0945 -1.6694 0.0005 2.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0690 -102.9255 -128.2333 -0.1977 0.0004 -0.0001

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