GENERAL INFO

Title: 000144131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -671.326090924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3237 0.0080 -0.0001 0.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9242 -84.9733 -106.3208 -0.0163 0.0018 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -671.326094913 Eh
Zero-point correction 0.238361 Eh
Thermal correction to Energy 0.251158 Eh
Thermal correction to Enthalpy 0.252103 Eh
Thermal correction to Gibbs Free Energy 0.199570 Eh
Sum of electronic and zero-point Energies -671.087734 Eh
Sum of electronic and thermal Energies -671.074936 Eh
Sum of electronic and thermal Enthalpies -671.073992 Eh
Sum of electronic and thermal Free Energies -671.126525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3236 0.0127 -0.0001 0.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9810 -84.9746 -106.3208 -0.0611 0.0018 0.0015

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