GENERAL INFO

Title: 000234653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17N
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: -940.134803987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0885 -0.5952 -0.3948 1.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0656 -128.9289 -135.5672 1.6728 -0.6131 -0.0491

JOB |

Energies

Energy Value Units
SCF Done: -940.134794759 Eh
Zero-point correction 0.326793 Eh
Thermal correction to Energy 0.344729 Eh
Thermal correction to Enthalpy 0.345673 Eh
Thermal correction to Gibbs Free Energy 0.281391 Eh
Sum of electronic and zero-point Energies -939.808001 Eh
Sum of electronic and thermal Energies -939.790066 Eh
Sum of electronic and thermal Enthalpies -939.789121 Eh
Sum of electronic and thermal Free Energies -939.853404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1129 -0.5521 0.3902 1.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9442 -129.0441 -135.5724 -1.5000 -0.7110 0.0030

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