GENERAL INFO

Title: 000101486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -796.716117395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8004 -1.0444 0.0001 2.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3209 -95.8050 -117.2139 9.3955 -0.0026 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -796.716116417 Eh
Zero-point correction 0.237684 Eh
Thermal correction to Energy 0.252394 Eh
Thermal correction to Enthalpy 0.253338 Eh
Thermal correction to Gibbs Free Energy 0.194425 Eh
Sum of electronic and zero-point Energies -796.478432 Eh
Sum of electronic and thermal Energies -796.463722 Eh
Sum of electronic and thermal Enthalpies -796.462778 Eh
Sum of electronic and thermal Free Energies -796.521692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8026 -1.0405 -0.0001 2.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4053 -95.8681 -117.2139 -9.2977 -0.0023 0.0005

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