GENERAL INFO

Title: 000284547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N6O
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: -1257.24183429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1609 0.9787 0.9093 3.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8719 -175.7115 -160.5174 -27.3410 -9.6099 -0.6667

JOB |

Energies

Energy Value Units
SCF Done: -1257.24182115 Eh
Zero-point correction 0.469210 Eh
Thermal correction to Energy 0.497408 Eh
Thermal correction to Enthalpy 0.498352 Eh
Thermal correction to Gibbs Free Energy 0.406693 Eh
Sum of electronic and zero-point Energies -1256.772611 Eh
Sum of electronic and thermal Energies -1256.744414 Eh
Sum of electronic and thermal Enthalpies -1256.743469 Eh
Sum of electronic and thermal Free Energies -1256.835129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1724 1.0384 -0.7934 3.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0065 -176.0796 -160.7699 28.1299 -7.0097 -0.3504

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