GENERAL INFO

Title: 000056568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 O 2
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: -937.005707137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5880 -0.9064 -1.4832 2.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4046 -131.7483 -124.7640 4.8225 -0.0347 4.9186

JOB |

Energies

Energy Value Units
SCF Done: -937.005627098 Eh
Zero-point correction 0.367853 Eh
Thermal correction to Energy 0.388884 Eh
Thermal correction to Enthalpy 0.389828 Eh
Thermal correction to Gibbs Free Energy 0.316503 Eh
Sum of electronic and zero-point Energies -936.637774 Eh
Sum of electronic and thermal Energies -936.616743 Eh
Sum of electronic and thermal Enthalpies -936.615799 Eh
Sum of electronic and thermal Free Energies -936.689124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6199 0.1062 1.7036 2.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7502 -134.2558 -122.2269 -4.3407 -2.1024 0.0167

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