GENERAL INFO

Title: 000157603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -557.186553943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5588 2.1102 -0.0543 3.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4402 -75.9847 -85.7644 -7.3975 0.3846 -0.3304

JOB |

Energies

Energy Value Units
SCF Done: -557.186570767 Eh
Zero-point correction 0.224693 Eh
Thermal correction to Energy 0.235252 Eh
Thermal correction to Enthalpy 0.236196 Eh
Thermal correction to Gibbs Free Energy 0.188626 Eh
Sum of electronic and zero-point Energies -556.961878 Eh
Sum of electronic and thermal Energies -556.951319 Eh
Sum of electronic and thermal Enthalpies -556.950375 Eh
Sum of electronic and thermal Free Energies -556.997945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5814 -2.0826 0.0496 3.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1933 -75.9830 -85.7661 7.7083 -0.3709 -0.3084

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