GENERAL INFO

Title: 000066028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39717
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: -557.168105927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1481 -0.3267 -0.3576 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3985 -79.3169 -82.3130 1.7264 1.1460 -4.1551

JOB |

Energies

Energy Value Units
SCF Done: -557.168114542 Eh
Zero-point correction 0.222550 Eh
Thermal correction to Energy 0.234420 Eh
Thermal correction to Enthalpy 0.235364 Eh
Thermal correction to Gibbs Free Energy 0.182798 Eh
Sum of electronic and zero-point Energies -556.945564 Eh
Sum of electronic and thermal Energies -556.933695 Eh
Sum of electronic and thermal Enthalpies -556.932750 Eh
Sum of electronic and thermal Free Energies -556.985316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1612 0.0520 -0.4201 2.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2930 -76.4446 -85.2700 0.5824 -1.7986 -0.7553

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