GENERAL INFO

Title: 000217799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O2
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: -935.784294246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6094 -2.0399 -5.1908 7.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9424 -125.8190 -130.3075 4.8878 1.9297 -10.8550

JOB |

Energies

Energy Value Units
SCF Done: -935.784212461 Eh
Zero-point correction 0.349881 Eh
Thermal correction to Energy 0.368276 Eh
Thermal correction to Enthalpy 0.369220 Eh
Thermal correction to Gibbs Free Energy 0.299320 Eh
Sum of electronic and zero-point Energies -935.434332 Eh
Sum of electronic and thermal Energies -935.415937 Eh
Sum of electronic and thermal Enthalpies -935.414993 Eh
Sum of electronic and thermal Free Energies -935.484893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4859 -2.2219 -5.2485 7.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8026 -126.6988 -129.5505 5.1215 2.2732 -11.0808

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