GENERAL INFO

Title: 000004327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 6 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: -1251.26263086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9263 -3.3808 -1.5802 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0384 -161.3793 -174.5693 13.2818 -7.4983 -4.6868

JOB |

Energies

Energy Value Units
SCF Done: -1251.26263308 Eh
Zero-point correction 0.360600 Eh
Thermal correction to Energy 0.384555 Eh
Thermal correction to Enthalpy 0.385499 Eh
Thermal correction to Gibbs Free Energy 0.304296 Eh
Sum of electronic and zero-point Energies -1250.902033 Eh
Sum of electronic and thermal Energies -1250.878078 Eh
Sum of electronic and thermal Enthalpies -1250.877134 Eh
Sum of electronic and thermal Free Energies -1250.958338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2604 -3.3353 1.4401 3.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1485 -159.4094 -174.7619 -13.9405 -6.9352 5.8549

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