GENERAL INFO

Title: 000123856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 7
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: -1270.60064629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0235 0.3558 1.7277 3.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6547 -157.0963 -177.1509 -12.5771 3.0930 -2.7546

JOB |

Energies

Energy Value Units
SCF Done: -1270.60062440 Eh
Zero-point correction 0.397287 Eh
Thermal correction to Energy 0.422863 Eh
Thermal correction to Enthalpy 0.423807 Eh
Thermal correction to Gibbs Free Energy 0.337583 Eh
Sum of electronic and zero-point Energies -1270.203337 Eh
Sum of electronic and thermal Energies -1270.177761 Eh
Sum of electronic and thermal Enthalpies -1270.176817 Eh
Sum of electronic and thermal Free Energies -1270.263041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0340 0.5853 1.6443 3.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3217 -158.3868 -176.8873 -11.7357 3.5629 -3.7262

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