GENERAL INFO

Title: 000232732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O
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: -861.799649989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1888 -6.6184 1.0147 7.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4697 -122.1274 -124.0645 -14.4762 1.2551 0.4968

JOB |

Energies

Energy Value Units
SCF Done: -861.799671021 Eh
Zero-point correction 0.364890 Eh
Thermal correction to Energy 0.385129 Eh
Thermal correction to Enthalpy 0.386073 Eh
Thermal correction to Gibbs Free Energy 0.314039 Eh
Sum of electronic and zero-point Energies -861.434781 Eh
Sum of electronic and thermal Energies -861.414542 Eh
Sum of electronic and thermal Enthalpies -861.413598 Eh
Sum of electronic and thermal Free Energies -861.485632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1340 -6.7275 -0.1860 7.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3266 -122.5070 -123.9292 -15.7806 0.1407 -0.8480

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