GENERAL INFO

Title: 000183287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113432
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: -1032.46814897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2848 -0.8812 0.9229 3.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8685 -127.2861 -149.1541 -2.8320 0.6255 4.9314

JOB |

Energies

Energy Value Units
SCF Done: -1032.46814661 Eh
Zero-point correction 0.419702 Eh
Thermal correction to Energy 0.444470 Eh
Thermal correction to Enthalpy 0.445414 Eh
Thermal correction to Gibbs Free Energy 0.363417 Eh
Sum of electronic and zero-point Energies -1032.048444 Eh
Sum of electronic and thermal Energies -1032.023677 Eh
Sum of electronic and thermal Enthalpies -1032.022733 Eh
Sum of electronic and thermal Free Energies -1032.104730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2676 0.6275 1.1613 3.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0444 -126.2739 -150.0299 -3.1335 0.2242 -0.3924

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