GENERAL INFO

Title: 000015296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12553
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: -770.683005045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0359 -0.4007 0.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5537 -120.8827 -107.1617 0.0923 -0.0193 2.3984

JOB |

Energies

Energy Value Units
SCF Done: -770.683013486 Eh
Zero-point correction 0.292489 Eh
Thermal correction to Energy 0.307624 Eh
Thermal correction to Enthalpy 0.308568 Eh
Thermal correction to Gibbs Free Energy 0.248931 Eh
Sum of electronic and zero-point Energies -770.390524 Eh
Sum of electronic and thermal Energies -770.375390 Eh
Sum of electronic and thermal Enthalpies -770.374446 Eh
Sum of electronic and thermal Free Energies -770.434082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 0.0003 0.4014 0.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7685 -102.5560 -107.2709 -0.2177 -2.6813 -0.0233

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