GENERAL INFO

Title: 000103360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.156744000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0076 -1.3622 -1.4178 7.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6121 -94.1984 -107.4098 -10.5902 0.1915 3.8246

JOB |

Energies

Energy Value Units
SCF Done: -825.156773674 Eh
Zero-point correction 0.300564 Eh
Thermal correction to Energy 0.316174 Eh
Thermal correction to Enthalpy 0.317118 Eh
Thermal correction to Gibbs Free Energy 0.256051 Eh
Sum of electronic and zero-point Energies -824.856209 Eh
Sum of electronic and thermal Energies -824.840599 Eh
Sum of electronic and thermal Enthalpies -824.839655 Eh
Sum of electronic and thermal Free Energies -824.900723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0894 -0.7974 -1.1847 7.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3863 -95.7644 -107.2064 -7.7585 1.3654 3.8673

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