GENERAL INFO

Title: 000186751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -654.089986575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8886 0.9744 -0.1449 2.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4796 -88.4554 -100.6262 1.3340 3.7194 4.8430

JOB |

Energies

Energy Value Units
SCF Done: -654.090018657 Eh
Zero-point correction 0.308875 Eh
Thermal correction to Energy 0.325679 Eh
Thermal correction to Enthalpy 0.326623 Eh
Thermal correction to Gibbs Free Energy 0.263191 Eh
Sum of electronic and zero-point Energies -653.781144 Eh
Sum of electronic and thermal Energies -653.764340 Eh
Sum of electronic and thermal Enthalpies -653.763395 Eh
Sum of electronic and thermal Free Energies -653.826828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8872 0.7944 0.5865 2.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0295 -87.4144 -101.8325 -3.1911 2.2470 2.9456

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