GENERAL INFO

Title: 000267234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2
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: -728.976718384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.2338 -0.0012 0.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1492 -113.1306 -97.9423 -0.0138 0.8040 0.0454

JOB |

Energies

Energy Value Units
SCF Done: -728.976734131 Eh
Zero-point correction 0.297216 Eh
Thermal correction to Energy 0.314549 Eh
Thermal correction to Enthalpy 0.315493 Eh
Thermal correction to Gibbs Free Energy 0.249022 Eh
Sum of electronic and zero-point Energies -728.679518 Eh
Sum of electronic and thermal Energies -728.662185 Eh
Sum of electronic and thermal Enthalpies -728.661241 Eh
Sum of electronic and thermal Free Energies -728.727712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0005 0.2338 0.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1215 -97.9700 -113.0742 -0.0860 0.0013 0.0051

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