GENERAL INFO

Title: 000086911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4
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: -875.198743417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5503 -0.9410 1.9365 9.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1728 -125.7636 -112.2090 1.1968 -4.7993 -8.0216

JOB |

Energies

Energy Value Units
SCF Done: -875.198767164 Eh
Zero-point correction 0.292658 Eh
Thermal correction to Energy 0.310727 Eh
Thermal correction to Enthalpy 0.311671 Eh
Thermal correction to Gibbs Free Energy 0.244793 Eh
Sum of electronic and zero-point Energies -874.906109 Eh
Sum of electronic and thermal Energies -874.888040 Eh
Sum of electronic and thermal Enthalpies -874.887096 Eh
Sum of electronic and thermal Free Energies -874.953974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5211 2.2809 0.0123 9.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6544 -108.4493 -129.4928 4.6180 -0.2581 0.3231

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