GENERAL INFO

Title: 000043053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -900.924046370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.9923 0.1086 1.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0670 -110.8030 -141.6531 -0.0023 -0.0001 0.4301

JOB |

Energies

Energy Value Units
SCF Done: -900.924046386 Eh
Zero-point correction 0.298617 Eh
Thermal correction to Energy 0.314522 Eh
Thermal correction to Enthalpy 0.315466 Eh
Thermal correction to Gibbs Free Energy 0.255566 Eh
Sum of electronic and zero-point Energies -900.625429 Eh
Sum of electronic and thermal Energies -900.609524 Eh
Sum of electronic and thermal Enthalpies -900.608580 Eh
Sum of electronic and thermal Free Energies -900.668481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.9922 0.1092 1.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0670 -110.9192 -141.6527 -0.0022 -0.0001 0.4370

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