GENERAL INFO

Title: 000297955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O
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: -978.403709928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4001 -1.3220 -1.1691 2.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3299 -132.9964 -139.4914 -15.3748 -3.7098 -2.2461

JOB |

Energies

Energy Value Units
SCF Done: -978.403524524 Eh
Zero-point correction 0.430207 Eh
Thermal correction to Energy 0.451922 Eh
Thermal correction to Enthalpy 0.452866 Eh
Thermal correction to Gibbs Free Energy 0.376672 Eh
Sum of electronic and zero-point Energies -977.973317 Eh
Sum of electronic and thermal Energies -977.951602 Eh
Sum of electronic and thermal Enthalpies -977.950658 Eh
Sum of electronic and thermal Free Energies -978.026852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3018 1.2552 -1.4158 2.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0727 -133.8235 -140.1410 -14.0864 4.9996 1.8432

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