GENERAL INFO

Title: 000169678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -779.527790354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9134 0.6501 0.0001 2.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7694 -96.1032 -116.6700 2.7706 -0.0001 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -779.527790736 Eh
Zero-point correction 0.229537 Eh
Thermal correction to Energy 0.242867 Eh
Thermal correction to Enthalpy 0.243811 Eh
Thermal correction to Gibbs Free Energy 0.188871 Eh
Sum of electronic and zero-point Energies -779.298253 Eh
Sum of electronic and thermal Energies -779.284923 Eh
Sum of electronic and thermal Enthalpies -779.283979 Eh
Sum of electronic and thermal Free Energies -779.338920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9131 0.6517 0.0000 2.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7274 -96.0915 -116.6700 2.8018 -0.0003 0.0015

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