GENERAL INFO

Title: 000200606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120062
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: -768.244461042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3385 -2.3472 -0.4628 3.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7256 -105.4670 -110.8142 -5.0076 5.5675 2.4650

JOB |

Energies

Energy Value Units
SCF Done: -768.244473483 Eh
Zero-point correction 0.328439 Eh
Thermal correction to Energy 0.346142 Eh
Thermal correction to Enthalpy 0.347086 Eh
Thermal correction to Gibbs Free Energy 0.278652 Eh
Sum of electronic and zero-point Energies -767.916035 Eh
Sum of electronic and thermal Energies -767.898332 Eh
Sum of electronic and thermal Enthalpies -767.897387 Eh
Sum of electronic and thermal Free Energies -767.965822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1644 2.5480 -0.1164 3.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0084 -105.0024 -108.5715 -5.1730 -6.4131 -1.0573

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