GENERAL INFO

Title: 000016260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -703.405942865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8916 0.8565 0.0002 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0128 -85.8121 -105.7410 5.1234 0.0022 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -703.405943588 Eh
Zero-point correction 0.217327 Eh
Thermal correction to Energy 0.230238 Eh
Thermal correction to Enthalpy 0.231183 Eh
Thermal correction to Gibbs Free Energy 0.176027 Eh
Sum of electronic and zero-point Energies -703.188616 Eh
Sum of electronic and thermal Energies -703.175705 Eh
Sum of electronic and thermal Enthalpies -703.174761 Eh
Sum of electronic and thermal Free Energies -703.229916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8967 -0.8390 -0.0002 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0106 -85.8989 -105.7410 -5.0115 -0.0017 0.0006

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