GENERAL INFO

Title: 000247126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N
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: -902.080890805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4456 1.4657 -0.1963 1.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8724 -118.7700 -137.5983 0.1010 -0.9396 -7.3969

JOB |

Energies

Energy Value Units
SCF Done: -902.080871357 Eh
Zero-point correction 0.319929 Eh
Thermal correction to Energy 0.337204 Eh
Thermal correction to Enthalpy 0.338148 Eh
Thermal correction to Gibbs Free Energy 0.273642 Eh
Sum of electronic and zero-point Energies -901.760942 Eh
Sum of electronic and thermal Energies -901.743668 Eh
Sum of electronic and thermal Enthalpies -901.742723 Eh
Sum of electronic and thermal Free Energies -901.807230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4568 1.4733 -0.0697 1.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8404 -116.8442 -139.5969 -0.3227 -0.6988 3.6706

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