GENERAL INFO

Title: 000044617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28630
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: -652.925411421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4106 -0.7691 -0.0342 0.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7114 -83.1461 -101.0895 5.2158 -1.3000 -2.5907

JOB |

Energies

Energy Value Units
SCF Done: -652.925423477 Eh
Zero-point correction 0.290347 Eh
Thermal correction to Energy 0.305313 Eh
Thermal correction to Enthalpy 0.306257 Eh
Thermal correction to Gibbs Free Energy 0.249218 Eh
Sum of electronic and zero-point Energies -652.635076 Eh
Sum of electronic and thermal Energies -652.620111 Eh
Sum of electronic and thermal Enthalpies -652.619167 Eh
Sum of electronic and thermal Free Energies -652.676205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4171 0.7655 0.0353 0.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6579 -83.2909 -101.0951 -5.1289 1.1597 -2.6033

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