GENERAL INFO

Title: 000182675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -595.267136886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8235 1.5834 -0.0005 1.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3966 -73.3956 -94.9307 -3.8073 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -595.267166980 Eh
Zero-point correction 0.228291 Eh
Thermal correction to Energy 0.239927 Eh
Thermal correction to Enthalpy 0.240871 Eh
Thermal correction to Gibbs Free Energy 0.191289 Eh
Sum of electronic and zero-point Energies -595.038876 Eh
Sum of electronic and thermal Energies -595.027240 Eh
Sum of electronic and thermal Enthalpies -595.026296 Eh
Sum of electronic and thermal Free Energies -595.075878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9200 -1.5296 0.0005 1.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9412 -73.8735 -94.9308 4.1214 0.0001 -0.0003

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