GENERAL INFO

Title: 000154597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 5
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: -1120.81513289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4727 0.4548 0.0001 6.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1397 -155.7633 -147.4982 3.7445 0.0093 -0.0515

JOB |

Energies

Energy Value Units
SCF Done: -1120.81514035 Eh
Zero-point correction 0.338171 Eh
Thermal correction to Energy 0.357999 Eh
Thermal correction to Enthalpy 0.358944 Eh
Thermal correction to Gibbs Free Energy 0.289287 Eh
Sum of electronic and zero-point Energies -1120.476970 Eh
Sum of electronic and thermal Energies -1120.457141 Eh
Sum of electronic and thermal Enthalpies -1120.456197 Eh
Sum of electronic and thermal Free Energies -1120.525853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4757 -0.4113 -0.0001 6.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3757 -155.7878 -147.4981 -3.3605 -0.0086 -0.0599

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