GENERAL INFO

Title: 000291475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O3
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: -972.937787331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0166 -0.0290 7.7449 7.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8283 -106.6344 -135.1775 -0.0201 -0.0997 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -972.937808442 Eh
Zero-point correction 0.340041 Eh
Thermal correction to Energy 0.364207 Eh
Thermal correction to Enthalpy 0.365151 Eh
Thermal correction to Gibbs Free Energy 0.283961 Eh
Sum of electronic and zero-point Energies -972.597767 Eh
Sum of electronic and thermal Energies -972.573601 Eh
Sum of electronic and thermal Enthalpies -972.572657 Eh
Sum of electronic and thermal Free Energies -972.653847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0179 -0.0346 -7.7448 7.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8275 -106.6355 -136.5040 0.0244 -0.1024 0.0000

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