GENERAL INFO

Title: 000211087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3O
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: -823.743479914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2707 -1.1759 -2.1262 2.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9456 -110.9699 -117.7115 5.3845 0.1191 -1.8414

JOB |

Energies

Energy Value Units
SCF Done: -823.743479114 Eh
Zero-point correction 0.358288 Eh
Thermal correction to Energy 0.378063 Eh
Thermal correction to Enthalpy 0.379007 Eh
Thermal correction to Gibbs Free Energy 0.308801 Eh
Sum of electronic and zero-point Energies -823.385191 Eh
Sum of electronic and thermal Energies -823.365416 Eh
Sum of electronic and thermal Enthalpies -823.364472 Eh
Sum of electronic and thermal Free Energies -823.434678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 1.1251 -2.0629 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7209 -110.5564 -117.8178 5.8263 -1.8004 1.3234

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