GENERAL INFO

Title: 000047250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.275042964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0521 0.6597 0.2175 1.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2931 -74.2770 -96.6181 0.1612 1.5241 -1.7960

JOB |

Energies

Energy Value Units
SCF Done: -653.275034077 Eh
Zero-point correction 0.302024 Eh
Thermal correction to Energy 0.317234 Eh
Thermal correction to Enthalpy 0.318178 Eh
Thermal correction to Gibbs Free Energy 0.258017 Eh
Sum of electronic and zero-point Energies -652.973010 Eh
Sum of electronic and thermal Energies -652.957800 Eh
Sum of electronic and thermal Enthalpies -652.956856 Eh
Sum of electronic and thermal Free Energies -653.017017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3559 -0.5271 0.1717 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3490 -74.1541 -96.7963 0.6691 -0.0733 0.4900

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