GENERAL INFO

Title: 000180094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -596.803843021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4737 0.8281 0.1176 8.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6421 -78.8353 -77.4065 4.6591 0.3328 8.5605

JOB |

Energies

Energy Value Units
SCF Done: -596.803798694 Eh
Zero-point correction 0.262608 Eh
Thermal correction to Energy 0.275755 Eh
Thermal correction to Enthalpy 0.276699 Eh
Thermal correction to Gibbs Free Energy 0.222005 Eh
Sum of electronic and zero-point Energies -596.541191 Eh
Sum of electronic and thermal Energies -596.528044 Eh
Sum of electronic and thermal Enthalpies -596.527100 Eh
Sum of electronic and thermal Free Energies -596.581794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9983 -0.1638 -0.1621 8.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1520 -72.7595 -83.7404 -1.2838 -1.6355 -6.4903

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