GENERAL INFO

Title: 000149038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84353
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: -768.280704611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1791 -0.4273 -0.0001 2.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6229 -95.4238 -124.3123 1.7650 0.0251 0.0438

JOB |

Energies

Energy Value Units
SCF Done: -768.280704951 Eh
Zero-point correction 0.249213 Eh
Thermal correction to Energy 0.262459 Eh
Thermal correction to Enthalpy 0.263403 Eh
Thermal correction to Gibbs Free Energy 0.209449 Eh
Sum of electronic and zero-point Energies -768.031492 Eh
Sum of electronic and thermal Energies -768.018246 Eh
Sum of electronic and thermal Enthalpies -768.017302 Eh
Sum of electronic and thermal Free Energies -768.071256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1811 0.4174 -0.0007 2.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6356 -95.4104 -124.3125 1.7479 -0.0068 0.0032

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