GENERAL INFO

Title: 000097126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3
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: -741.431175051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8308 -4.3646 -2.7516 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3695 -103.0598 -106.4406 1.2096 -3.7407 2.6047

JOB |

Energies

Energy Value Units
SCF Done: -741.431181758 Eh
Zero-point correction 0.220675 Eh
Thermal correction to Energy 0.234385 Eh
Thermal correction to Enthalpy 0.235329 Eh
Thermal correction to Gibbs Free Energy 0.178424 Eh
Sum of electronic and zero-point Energies -741.210507 Eh
Sum of electronic and thermal Energies -741.196797 Eh
Sum of electronic and thermal Enthalpies -741.195853 Eh
Sum of electronic and thermal Free Energies -741.252757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8611 5.0400 1.0233 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4995 -101.4977 -107.8053 -0.0233 3.8542 0.6538

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