GENERAL INFO

Title: 000011937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6803
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: -594.061477834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1360 0.4450 0.0008 3.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9996 -73.4822 -96.1422 3.4192 0.0050 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -594.061477051 Eh
Zero-point correction 0.207361 Eh
Thermal correction to Energy 0.218576 Eh
Thermal correction to Enthalpy 0.219520 Eh
Thermal correction to Gibbs Free Energy 0.170836 Eh
Sum of electronic and zero-point Energies -593.854116 Eh
Sum of electronic and thermal Energies -593.842902 Eh
Sum of electronic and thermal Enthalpies -593.841957 Eh
Sum of electronic and thermal Free Energies -593.890641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1415 -0.4045 0.0008 3.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3457 -73.5835 -96.1421 3.1571 -0.0049 -0.0011

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