GENERAL INFO

Title: 000261224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O2
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: -936.946392758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6117 1.1592 -1.8887 5.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0640 -126.7797 -125.4509 -1.6835 6.4322 0.0686

JOB |

Energies

Energy Value Units
SCF Done: -936.946367874 Eh
Zero-point correction 0.368506 Eh
Thermal correction to Energy 0.389674 Eh
Thermal correction to Enthalpy 0.390618 Eh
Thermal correction to Gibbs Free Energy 0.316042 Eh
Sum of electronic and zero-point Energies -936.577862 Eh
Sum of electronic and thermal Energies -936.556694 Eh
Sum of electronic and thermal Enthalpies -936.555750 Eh
Sum of electronic and thermal Free Energies -936.630325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5668 2.2808 0.3421 5.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2412 -125.5193 -126.6297 5.2483 2.2345 -0.3126

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