GENERAL INFO

Title: 000016261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5
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: -891.315433492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.3415 -0.0814 0.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5398 -111.1541 -128.6109 0.0086 5.0240 -0.3420

JOB |

Energies

Energy Value Units
SCF Done: -891.315435882 Eh
Zero-point correction 0.283089 Eh
Thermal correction to Energy 0.299884 Eh
Thermal correction to Enthalpy 0.300829 Eh
Thermal correction to Gibbs Free Energy 0.236816 Eh
Sum of electronic and zero-point Energies -891.032347 Eh
Sum of electronic and thermal Energies -891.015551 Eh
Sum of electronic and thermal Enthalpies -891.014607 Eh
Sum of electronic and thermal Free Energies -891.078620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.3417 0.0808 0.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3207 -111.1393 -128.8275 0.0079 4.4145 0.3808

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