GENERAL INFO

Title: 000263819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167388
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: -897.715695287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4241 -5.7032 -1.7944 5.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5538 -118.7718 -123.6176 26.3204 1.8018 -2.7922

JOB |

Energies

Energy Value Units
SCF Done: -897.715675433 Eh
Zero-point correction 0.339650 Eh
Thermal correction to Energy 0.360171 Eh
Thermal correction to Enthalpy 0.361115 Eh
Thermal correction to Gibbs Free Energy 0.290003 Eh
Sum of electronic and zero-point Energies -897.376025 Eh
Sum of electronic and thermal Energies -897.355504 Eh
Sum of electronic and thermal Enthalpies -897.354560 Eh
Sum of electronic and thermal Free Energies -897.425673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2375 5.7295 -1.7464 5.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1299 -122.7306 -122.8799 24.5651 -4.8384 0.7217

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