GENERAL INFO

Title: 000077285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48159
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: -847.962616249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4900 1.4787 -0.1121 3.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3388 -118.1110 -132.5021 -3.5383 4.8575 -1.3679

JOB |

Energies

Energy Value Units
SCF Done: -847.962619356 Eh
Zero-point correction 0.405205 Eh
Thermal correction to Energy 0.427388 Eh
Thermal correction to Enthalpy 0.428332 Eh
Thermal correction to Gibbs Free Energy 0.349999 Eh
Sum of electronic and zero-point Energies -847.557415 Eh
Sum of electronic and thermal Energies -847.535232 Eh
Sum of electronic and thermal Enthalpies -847.534288 Eh
Sum of electronic and thermal Free Energies -847.612621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4730 1.5188 -0.1046 3.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7486 -118.0728 -132.5508 -4.0686 4.8736 -1.1518

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