GENERAL INFO

Title: 000190265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1
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: -670.131272357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3308 0.1615 -0.0001 4.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6879 -83.3582 -107.3442 -2.5957 0.0003 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -670.131278507 Eh
Zero-point correction 0.218660 Eh
Thermal correction to Energy 0.230315 Eh
Thermal correction to Enthalpy 0.231259 Eh
Thermal correction to Gibbs Free Energy 0.181128 Eh
Sum of electronic and zero-point Energies -669.912619 Eh
Sum of electronic and thermal Energies -669.900964 Eh
Sum of electronic and thermal Enthalpies -669.900020 Eh
Sum of electronic and thermal Free Energies -669.950150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3326 0.0974 0.0001 4.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8355 -83.4331 -107.3445 2.6181 0.0004 -0.0006

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