GENERAL INFO

Title: 000085334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -557.550925368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3840 1.2640 -0.9301 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9863 -62.8028 -71.2795 8.6595 -0.9863 -5.1561

JOB |

Energies

Energy Value Units
SCF Done: -557.550892705 Eh
Zero-point correction 0.235053 Eh
Thermal correction to Energy 0.247338 Eh
Thermal correction to Enthalpy 0.248282 Eh
Thermal correction to Gibbs Free Energy 0.194433 Eh
Sum of electronic and zero-point Energies -557.315840 Eh
Sum of electronic and thermal Energies -557.303555 Eh
Sum of electronic and thermal Enthalpies -557.302611 Eh
Sum of electronic and thermal Free Energies -557.356459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1480 -0.8139 -0.2191 5.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5375 -62.4390 -73.9751 4.6302 -1.7926 -0.5820

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