GENERAL INFO

Title: 000170889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -594.023668963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2302 0.0129 0.0509 6.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7643 -75.8426 -91.3884 0.1438 0.3673 0.3922

JOB |

Energies

Energy Value Units
SCF Done: -594.023669017 Eh
Zero-point correction 0.203631 Eh
Thermal correction to Energy 0.216504 Eh
Thermal correction to Enthalpy 0.217449 Eh
Thermal correction to Gibbs Free Energy 0.162570 Eh
Sum of electronic and zero-point Energies -593.820038 Eh
Sum of electronic and thermal Energies -593.807165 Eh
Sum of electronic and thermal Enthalpies -593.806220 Eh
Sum of electronic and thermal Free Energies -593.861099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2302 -0.0154 0.0586 6.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3919 -75.8407 -91.3892 0.1309 -0.3405 -0.3552

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