GENERAL INFO

Title: 000115318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 7
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1191.21231022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8651 -1.9339 0.1083 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9519 -108.9508 -152.7416 -12.7427 1.0673 0.1150

JOB |

Energies

Energy Value Units
SCF Done: -1191.21239823 Eh
Zero-point correction 0.331198 Eh
Thermal correction to Energy 0.354559 Eh
Thermal correction to Enthalpy 0.355503 Eh
Thermal correction to Gibbs Free Energy 0.276447 Eh
Sum of electronic and zero-point Energies -1190.881201 Eh
Sum of electronic and thermal Energies -1190.857839 Eh
Sum of electronic and thermal Enthalpies -1190.856895 Eh
Sum of electronic and thermal Free Energies -1190.935951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5607 2.0187 0.0723 2.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3807 -110.5998 -152.6799 -13.9277 -1.4776 -0.3847

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