GENERAL INFO

Title: 000009428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -770.717515475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 0.3193 -0.0181 0.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5003 -101.8516 -125.2496 0.8702 0.0282 -0.8305

JOB |

Energies

Energy Value Units
SCF Done: -770.717514477 Eh
Zero-point correction 0.291356 Eh
Thermal correction to Energy 0.307392 Eh
Thermal correction to Enthalpy 0.308336 Eh
Thermal correction to Gibbs Free Energy 0.247928 Eh
Sum of electronic and zero-point Energies -770.426159 Eh
Sum of electronic and thermal Energies -770.410123 Eh
Sum of electronic and thermal Enthalpies -770.409179 Eh
Sum of electronic and thermal Free Energies -770.469586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 -0.3200 0.0065 0.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4879 -101.8407 -125.2790 -0.7945 -0.0019 0.0103

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