GENERAL INFO

Title: 000018837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -768.224676088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 5.1407 -1.4503 5.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9140 -135.5112 -102.1701 -1.1814 -1.4277 6.1420

JOB |

Energies

Energy Value Units
SCF Done: -768.224757552 Eh
Zero-point correction 0.326395 Eh
Thermal correction to Energy 0.344753 Eh
Thermal correction to Enthalpy 0.345697 Eh
Thermal correction to Gibbs Free Energy 0.278137 Eh
Sum of electronic and zero-point Energies -767.898363 Eh
Sum of electronic and thermal Energies -767.880005 Eh
Sum of electronic and thermal Enthalpies -767.879061 Eh
Sum of electronic and thermal Free Energies -767.946621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2385 -5.3169 -0.4611 5.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9461 -137.1771 -101.1874 -2.8301 1.6693 0.4904

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