GENERAL INFO

Title: 000236281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2
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: -652.907245973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7879 -0.0301 0.0772 0.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9736 -94.2370 -98.8644 -6.5374 -2.1930 1.0371

JOB |

Energies

Energy Value Units
SCF Done: -652.907237547 Eh
Zero-point correction 0.286955 Eh
Thermal correction to Energy 0.302632 Eh
Thermal correction to Enthalpy 0.303576 Eh
Thermal correction to Gibbs Free Energy 0.242647 Eh
Sum of electronic and zero-point Energies -652.620283 Eh
Sum of electronic and thermal Energies -652.604605 Eh
Sum of electronic and thermal Enthalpies -652.603661 Eh
Sum of electronic and thermal Free Energies -652.664591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7876 0.0374 -0.0768 0.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5057 -94.1317 -98.8539 6.5903 2.2444 1.0822

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