GENERAL INFO

Title: 000005983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 2
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: -897.729557695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8079 0.7539 1.1589 1.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4718 -114.1965 -122.1754 1.6051 2.6260 -4.2197

JOB |

Energies

Energy Value Units
SCF Done: -897.729450961 Eh
Zero-point correction 0.339404 Eh
Thermal correction to Energy 0.359138 Eh
Thermal correction to Enthalpy 0.360082 Eh
Thermal correction to Gibbs Free Energy 0.290468 Eh
Sum of electronic and zero-point Energies -897.390047 Eh
Sum of electronic and thermal Energies -897.370313 Eh
Sum of electronic and thermal Enthalpies -897.369369 Eh
Sum of electronic and thermal Free Energies -897.438983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7914 0.5655 1.2725 1.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5267 -113.0488 -123.0921 2.5772 1.4958 -2.9865

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