GENERAL INFO

Title: 000273009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N3
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: -856.762675113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9923 4.1226 -4.2602 6.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7585 -140.5142 -121.7062 -1.7752 11.0351 2.3847

JOB |

Energies

Energy Value Units
SCF Done: -856.762691370 Eh
Zero-point correction 0.257330 Eh
Thermal correction to Energy 0.275879 Eh
Thermal correction to Enthalpy 0.276823 Eh
Thermal correction to Gibbs Free Energy 0.208185 Eh
Sum of electronic and zero-point Energies -856.505361 Eh
Sum of electronic and thermal Energies -856.486812 Eh
Sum of electronic and thermal Enthalpies -856.485868 Eh
Sum of electronic and thermal Free Energies -856.554506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1970 -2.3230 -5.5400 6.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5186 -135.7581 -127.7792 6.2546 -7.4623 -8.5695

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