GENERAL INFO

Title: 000029810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1034.82461088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 3.7882 0.4692 3.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1307 -139.8311 -150.1793 5.6974 5.6183 -6.6993

JOB |

Energies

Energy Value Units
SCF Done: -1034.82457880 Eh
Zero-point correction 0.466308 Eh
Thermal correction to Energy 0.490860 Eh
Thermal correction to Enthalpy 0.491804 Eh
Thermal correction to Gibbs Free Energy 0.407605 Eh
Sum of electronic and zero-point Energies -1034.358271 Eh
Sum of electronic and thermal Energies -1034.333719 Eh
Sum of electronic and thermal Enthalpies -1034.332775 Eh
Sum of electronic and thermal Free Energies -1034.416974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6969 3.7258 -0.4523 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5311 -143.8677 -149.6438 -9.3091 4.0603 7.3409

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