GENERAL INFO

Title: 000097430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -808.654570794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0968 -0.9733 -0.3192 1.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6115 -110.9214 -120.2155 0.6045 -0.6204 7.7462

JOB |

Energies

Energy Value Units
SCF Done: -808.654557876 Eh
Zero-point correction 0.295437 Eh
Thermal correction to Energy 0.312461 Eh
Thermal correction to Enthalpy 0.313405 Eh
Thermal correction to Gibbs Free Energy 0.247463 Eh
Sum of electronic and zero-point Energies -808.359121 Eh
Sum of electronic and thermal Energies -808.342097 Eh
Sum of electronic and thermal Enthalpies -808.341153 Eh
Sum of electronic and thermal Free Energies -808.407094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.9998 0.2427 1.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5922 -109.6886 -121.4978 -0.0079 -0.0137 -6.8499

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