GENERAL INFO

Title: 000082386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52349
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: -557.171937408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2373 1.2000 0.9870 1.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2346 -74.8929 -83.8550 -1.4939 2.0165 -2.8105

JOB |

Energies

Energy Value Units
SCF Done: -557.171861251 Eh
Zero-point correction 0.221010 Eh
Thermal correction to Energy 0.232456 Eh
Thermal correction to Enthalpy 0.233400 Eh
Thermal correction to Gibbs Free Energy 0.181249 Eh
Sum of electronic and zero-point Energies -556.950851 Eh
Sum of electronic and thermal Energies -556.939405 Eh
Sum of electronic and thermal Enthalpies -556.938461 Eh
Sum of electronic and thermal Free Energies -556.990612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1576 -1.1308 -1.1522 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1449 -74.4938 -84.4561 1.7127 -1.8747 -1.3316

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