GENERAL INFO

Title: 000044060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -847.915543248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5394 -0.9275 -0.8913 1.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3759 -122.2763 -121.9755 4.4692 2.8721 -2.5042

JOB |

Energies

Energy Value Units
SCF Done: -847.915552076 Eh
Zero-point correction 0.405343 Eh
Thermal correction to Energy 0.426934 Eh
Thermal correction to Enthalpy 0.427878 Eh
Thermal correction to Gibbs Free Energy 0.350473 Eh
Sum of electronic and zero-point Energies -847.510209 Eh
Sum of electronic and thermal Energies -847.488618 Eh
Sum of electronic and thermal Enthalpies -847.487674 Eh
Sum of electronic and thermal Free Energies -847.565079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5646 -0.9204 -0.8829 1.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4460 -122.5968 -121.9956 4.1841 2.5214 -2.6353

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