GENERAL INFO

Title: 000104987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -768.301792215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5931 -0.5674 0.0001 0.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3503 -97.2950 -124.2160 2.0530 -0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -768.301793284 Eh
Zero-point correction 0.249219 Eh
Thermal correction to Energy 0.262474 Eh
Thermal correction to Enthalpy 0.263418 Eh
Thermal correction to Gibbs Free Energy 0.209611 Eh
Sum of electronic and zero-point Energies -768.052574 Eh
Sum of electronic and thermal Energies -768.039319 Eh
Sum of electronic and thermal Enthalpies -768.038375 Eh
Sum of electronic and thermal Free Energies -768.092183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5944 -0.5661 0.0001 0.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3833 -97.2919 -124.2160 2.0718 -0.0009 0.0001

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