GENERAL INFO

Title: 000070567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: -823.779879481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3879 -0.6807 -2.5839 3.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6483 -109.9837 -118.7664 -0.4749 7.9707 0.9664

JOB |

Energies

Energy Value Units
SCF Done: -823.779934914 Eh
Zero-point correction 0.361311 Eh
Thermal correction to Energy 0.379968 Eh
Thermal correction to Enthalpy 0.380912 Eh
Thermal correction to Gibbs Free Energy 0.313704 Eh
Sum of electronic and zero-point Energies -823.418624 Eh
Sum of electronic and thermal Energies -823.399967 Eh
Sum of electronic and thermal Enthalpies -823.399022 Eh
Sum of electronic and thermal Free Energies -823.466231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4823 1.8458 1.8094 3.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9741 -111.4255 -117.7222 -3.0250 -6.2001 -3.5401

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