GENERAL INFO

Title: 000019429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15597
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: -770.701051722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1836 0.7742 -0.0163 0.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4548 -100.4040 -124.0495 1.1453 -0.2083 2.4735

JOB |

Energies

Energy Value Units
SCF Done: -770.701054789 Eh
Zero-point correction 0.292613 Eh
Thermal correction to Energy 0.308005 Eh
Thermal correction to Enthalpy 0.308949 Eh
Thermal correction to Gibbs Free Energy 0.250828 Eh
Sum of electronic and zero-point Energies -770.408441 Eh
Sum of electronic and thermal Energies -770.393050 Eh
Sum of electronic and thermal Enthalpies -770.392106 Eh
Sum of electronic and thermal Free Energies -770.450227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1965 0.7704 0.0360 0.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4214 -100.4685 -124.1636 -1.1395 -0.1462 -1.8517

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