GENERAL INFO

Title: 000181539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 2
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: -650.924981966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9862 1.3218 -0.0569 6.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7093 -62.7603 -96.3101 -1.8924 0.5253 -0.9644

JOB |

Energies

Energy Value Units
SCF Done: -650.924992100 Eh
Zero-point correction 0.258584 Eh
Thermal correction to Energy 0.272323 Eh
Thermal correction to Enthalpy 0.273267 Eh
Thermal correction to Gibbs Free Energy 0.218892 Eh
Sum of electronic and zero-point Energies -650.666408 Eh
Sum of electronic and thermal Energies -650.652669 Eh
Sum of electronic and thermal Enthalpies -650.651725 Eh
Sum of electronic and thermal Free Energies -650.706100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4265 0.8958 -0.0913 5.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1021 -62.8629 -96.3401 -2.7355 -0.0365 -0.1417

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