GENERAL INFO

Title: 000200917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -847.120113081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6355 2.6172 0.2868 10.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9055 -100.3764 -107.7880 -9.2441 -0.0047 5.0960

JOB |

Energies

Energy Value Units
SCF Done: -847.120133667 Eh
Zero-point correction 0.400679 Eh
Thermal correction to Energy 0.419833 Eh
Thermal correction to Enthalpy 0.420777 Eh
Thermal correction to Gibbs Free Energy 0.352145 Eh
Sum of electronic and zero-point Energies -846.719455 Eh
Sum of electronic and thermal Energies -846.700301 Eh
Sum of electronic and thermal Enthalpies -846.699357 Eh
Sum of electronic and thermal Free Energies -846.767989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2749 -2.9976 -1.0123 9.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1843 -96.7383 -110.1469 -8.1880 -4.6284 1.8207

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