GENERAL INFO

Title: 000208419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -935.801800609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7282 3.7788 -1.3876 4.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0654 -128.2576 -116.6654 3.1294 -0.7700 -1.1240

JOB |

Energies

Energy Value Units
SCF Done: -935.801752047 Eh
Zero-point correction 0.344373 Eh
Thermal correction to Energy 0.365889 Eh
Thermal correction to Enthalpy 0.366833 Eh
Thermal correction to Gibbs Free Energy 0.292983 Eh
Sum of electronic and zero-point Energies -935.457379 Eh
Sum of electronic and thermal Energies -935.435863 Eh
Sum of electronic and thermal Enthalpies -935.434919 Eh
Sum of electronic and thermal Free Energies -935.508769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7217 -3.9866 0.5726 4.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5389 -125.4329 -119.9603 3.9663 -0.5292 5.4321

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