GENERAL INFO

Title: 000019436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -873.939156993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0181 3.0125 3.5619 4.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0780 -130.4471 -126.5303 4.0111 -9.6168 -9.9411

JOB |

Energies

Energy Value Units
SCF Done: -873.939133832 Eh
Zero-point correction 0.265693 Eh
Thermal correction to Energy 0.285045 Eh
Thermal correction to Enthalpy 0.285989 Eh
Thermal correction to Gibbs Free Energy 0.214408 Eh
Sum of electronic and zero-point Energies -873.673441 Eh
Sum of electronic and thermal Energies -873.654089 Eh
Sum of electronic and thermal Enthalpies -873.653145 Eh
Sum of electronic and thermal Free Energies -873.724726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1808 -4.0156 -2.3686 4.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0697 -135.8183 -120.4134 -2.0425 10.0639 -6.4581

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