GENERAL INFO

Title: 000104185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 5 O 1
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: -1235.19644887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3874 4.5418 0.1046 11.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3218 -181.1736 -174.2470 2.7272 1.0293 0.2201

JOB |

Energies

Energy Value Units
SCF Done: -1235.19644951 Eh
Zero-point correction 0.371365 Eh
Thermal correction to Energy 0.395568 Eh
Thermal correction to Enthalpy 0.396512 Eh
Thermal correction to Gibbs Free Energy 0.317252 Eh
Sum of electronic and zero-point Energies -1234.825084 Eh
Sum of electronic and thermal Energies -1234.800881 Eh
Sum of electronic and thermal Enthalpies -1234.799937 Eh
Sum of electronic and thermal Free Energies -1234.879198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4217 -4.4620 -0.0903 11.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8684 -181.3934 -174.2385 -1.0045 -1.5703 0.4420

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