GENERAL INFO

Title: 000266218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O2
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: -897.675977363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0843 1.0410 -1.3043 2.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8432 -106.0081 -119.8828 -0.4016 -3.8103 -5.6300

JOB |

Energies

Energy Value Units
SCF Done: -897.675750311 Eh
Zero-point correction 0.339789 Eh
Thermal correction to Energy 0.358942 Eh
Thermal correction to Enthalpy 0.359886 Eh
Thermal correction to Gibbs Free Energy 0.291125 Eh
Sum of electronic and zero-point Energies -897.335961 Eh
Sum of electronic and thermal Energies -897.316808 Eh
Sum of electronic and thermal Enthalpies -897.315864 Eh
Sum of electronic and thermal Free Energies -897.384626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0713 1.2234 1.1588 2.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6291 -104.7207 -121.2941 0.1591 -3.8914 3.0092

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