GENERAL INFO

Title: 000286807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N8O
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: -1286.91866483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9447 -6.0139 -0.7185 7.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7031 -150.0094 -175.9679 4.3141 11.0176 -13.8999

JOB |

Energies

Energy Value Units
SCF Done: -1286.91867053 Eh
Zero-point correction 0.401561 Eh
Thermal correction to Energy 0.428308 Eh
Thermal correction to Enthalpy 0.429252 Eh
Thermal correction to Gibbs Free Energy 0.342851 Eh
Sum of electronic and zero-point Energies -1286.517109 Eh
Sum of electronic and thermal Energies -1286.490363 Eh
Sum of electronic and thermal Enthalpies -1286.489418 Eh
Sum of electronic and thermal Free Energies -1286.575819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1091 5.9380 0.3093 7.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7357 -150.9931 -173.9030 -4.8531 -10.3598 -14.3387

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