GENERAL INFO

Title: 000299413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O
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: -860.595200653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3350 1.9035 3.4373 3.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0323 -134.3954 -115.3505 -14.7998 -1.8874 -12.0698

JOB |

Energies

Energy Value Units
SCF Done: -860.595133053 Eh
Zero-point correction 0.344339 Eh
Thermal correction to Energy 0.362482 Eh
Thermal correction to Enthalpy 0.363426 Eh
Thermal correction to Gibbs Free Energy 0.295952 Eh
Sum of electronic and zero-point Energies -860.250794 Eh
Sum of electronic and thermal Energies -860.232651 Eh
Sum of electronic and thermal Enthalpies -860.231707 Eh
Sum of electronic and thermal Free Energies -860.299181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -1.9295 3.4391 3.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1913 -136.8925 -114.8511 -15.0384 1.0551 9.9935

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