GENERAL INFO

Title: 000178491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -968.594547876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0385 -4.2027 1.2452 5.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2905 -110.0114 -135.8589 12.8706 -1.7538 0.1963

JOB |

Energies

Energy Value Units
SCF Done: -968.594535536 Eh
Zero-point correction 0.316047 Eh
Thermal correction to Energy 0.335845 Eh
Thermal correction to Enthalpy 0.336789 Eh
Thermal correction to Gibbs Free Energy 0.265527 Eh
Sum of electronic and zero-point Energies -968.278488 Eh
Sum of electronic and thermal Energies -968.258690 Eh
Sum of electronic and thermal Enthalpies -968.257746 Eh
Sum of electronic and thermal Free Energies -968.329008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1465 4.1429 -1.1749 5.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7908 -110.8724 -135.8392 -13.0356 1.5017 0.6659

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