GENERAL INFO

Title: 000116920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 4
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: -1104.70311135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 -0.1484 0.3288 0.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0191 -159.1533 -140.8303 0.8315 2.0650 -12.4612

JOB |

Energies

Energy Value Units
SCF Done: -1104.70309405 Eh
Zero-point correction 0.347496 Eh
Thermal correction to Energy 0.369217 Eh
Thermal correction to Enthalpy 0.370161 Eh
Thermal correction to Gibbs Free Energy 0.292305 Eh
Sum of electronic and zero-point Energies -1104.355598 Eh
Sum of electronic and thermal Energies -1104.333877 Eh
Sum of electronic and thermal Enthalpies -1104.332933 Eh
Sum of electronic and thermal Free Energies -1104.410789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6132 -0.3670 0.0143 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0881 -134.4493 -165.4854 -1.8140 0.8628 -0.4504

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