GENERAL INFO

Title: 000229940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N2
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: -957.370374010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.2996 -0.4319 1.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8570 -123.0972 -147.1922 -0.0012 -0.0014 -3.1043

JOB |

Energies

Energy Value Units
SCF Done: -957.370376656 Eh
Zero-point correction 0.336976 Eh
Thermal correction to Energy 0.356019 Eh
Thermal correction to Enthalpy 0.356963 Eh
Thermal correction to Gibbs Free Energy 0.287847 Eh
Sum of electronic and zero-point Energies -957.033401 Eh
Sum of electronic and thermal Energies -957.014358 Eh
Sum of electronic and thermal Enthalpies -957.013414 Eh
Sum of electronic and thermal Free Energies -957.082530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.3088 0.4031 1.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8571 -122.8917 -147.3152 0.0017 -0.0014 2.5853

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