GENERAL INFO

Title: 000291061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3
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: -781.873636174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5720 3.0374 0.5579 4.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8789 -130.5299 -107.2889 -2.2351 -4.7903 -5.7926

JOB |

Energies

Energy Value Units
SCF Done: -781.873651055 Eh
Zero-point correction 0.272794 Eh
Thermal correction to Energy 0.288628 Eh
Thermal correction to Enthalpy 0.289572 Eh
Thermal correction to Gibbs Free Energy 0.228823 Eh
Sum of electronic and zero-point Energies -781.600857 Eh
Sum of electronic and thermal Energies -781.585023 Eh
Sum of electronic and thermal Enthalpies -781.584079 Eh
Sum of electronic and thermal Free Energies -781.644828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5937 -3.0612 0.2259 4.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8305 -131.5573 -106.3535 -3.0171 4.4022 2.8432

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