GENERAL INFO

Title: 000147957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 4 O 1
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: -1032.43889169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2173 -1.6987 -0.2158 2.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9227 -125.9961 -150.9391 -4.5753 -2.6401 2.5429

JOB |

Energies

Energy Value Units
SCF Done: -1032.43890277 Eh
Zero-point correction 0.418366 Eh
Thermal correction to Energy 0.443450 Eh
Thermal correction to Enthalpy 0.444394 Eh
Thermal correction to Gibbs Free Energy 0.361248 Eh
Sum of electronic and zero-point Energies -1032.020536 Eh
Sum of electronic and thermal Energies -1031.995453 Eh
Sum of electronic and thermal Enthalpies -1031.994508 Eh
Sum of electronic and thermal Free Energies -1032.077655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2701 1.6690 0.1220 2.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5245 -126.2675 -151.1363 3.3621 0.1325 1.7542

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