GENERAL INFO

Title: 000245068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3O
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: -979.556624128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1640 1.9414 4.5317 7.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9028 -123.8411 -142.8667 -14.5515 -7.3830 4.7235

JOB |

Energies

Energy Value Units
SCF Done: -979.556561660 Eh
Zero-point correction 0.446500 Eh
Thermal correction to Energy 0.471613 Eh
Thermal correction to Enthalpy 0.472557 Eh
Thermal correction to Gibbs Free Energy 0.388927 Eh
Sum of electronic and zero-point Energies -979.110062 Eh
Sum of electronic and thermal Energies -979.084948 Eh
Sum of electronic and thermal Enthalpies -979.084004 Eh
Sum of electronic and thermal Free Energies -979.167634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1060 1.8907 -4.6180 7.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5634 -125.0194 -142.9780 15.6677 -9.2629 -4.7162

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