GENERAL INFO

Title: 000291027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182212
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: -781.860024039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1954 -0.8762 2.6525 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9792 -104.1251 -129.9303 11.5299 1.0364 -1.8131

JOB |

Energies

Energy Value Units
SCF Done: -781.860018994 Eh
Zero-point correction 0.269687 Eh
Thermal correction to Energy 0.287072 Eh
Thermal correction to Enthalpy 0.288016 Eh
Thermal correction to Gibbs Free Energy 0.222094 Eh
Sum of electronic and zero-point Energies -781.590332 Eh
Sum of electronic and thermal Energies -781.572947 Eh
Sum of electronic and thermal Enthalpies -781.572003 Eh
Sum of electronic and thermal Free Energies -781.637925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2904 -2.7109 0.6390 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5645 -128.4616 -106.4661 -2.0407 10.6279 -4.2367

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