GENERAL INFO

Title: 000139873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.661254980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.1876 0.0008 2.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2052 -91.4570 -90.0011 -0.0012 -3.7806 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -651.661243691 Eh
Zero-point correction 0.265116 Eh
Thermal correction to Energy 0.279914 Eh
Thermal correction to Enthalpy 0.280858 Eh
Thermal correction to Gibbs Free Energy 0.222249 Eh
Sum of electronic and zero-point Energies -651.396128 Eh
Sum of electronic and thermal Energies -651.381330 Eh
Sum of electronic and thermal Enthalpies -651.380386 Eh
Sum of electronic and thermal Free Energies -651.438995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 2.1877 0.0020 2.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3159 -91.8451 -89.8909 -0.0057 3.7167 -0.0033

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