GENERAL INFO

Title: 000043668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -652.897699378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3180 -0.4619 0.8746 3.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2131 -86.0362 -101.9162 2.1533 -2.0415 -0.4702

JOB |

Energies

Energy Value Units
SCF Done: -652.897662492 Eh
Zero-point correction 0.288936 Eh
Thermal correction to Energy 0.303699 Eh
Thermal correction to Enthalpy 0.304644 Eh
Thermal correction to Gibbs Free Energy 0.247984 Eh
Sum of electronic and zero-point Energies -652.608726 Eh
Sum of electronic and thermal Energies -652.593963 Eh
Sum of electronic and thermal Enthalpies -652.593019 Eh
Sum of electronic and thermal Free Energies -652.649678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3280 -0.3628 0.8832 3.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2184 -86.1584 -101.9187 2.1983 -1.9165 -0.3977

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