GENERAL INFO

Title: 000261220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3O3
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: -973.998610314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5438 1.0559 2.2733 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7145 -125.8137 -125.2317 2.2287 18.9424 1.9499

JOB |

Energies

Energy Value Units
SCF Done: -973.998580352 Eh
Zero-point correction 0.362558 Eh
Thermal correction to Energy 0.385022 Eh
Thermal correction to Enthalpy 0.385966 Eh
Thermal correction to Gibbs Free Energy 0.308445 Eh
Sum of electronic and zero-point Energies -973.636022 Eh
Sum of electronic and thermal Energies -973.613559 Eh
Sum of electronic and thermal Enthalpies -973.612615 Eh
Sum of electronic and thermal Free Energies -973.690136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4959 -2.2638 -1.1412 2.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2539 -125.0875 -126.3560 18.2057 2.2070 1.1991

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