GENERAL INFO

Title: 000208436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -934.604519326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8643 -2.2960 0.0679 3.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6193 -116.1103 -118.0748 -12.7891 -2.1523 -3.6368

JOB |

Energies

Energy Value Units
SCF Done: -934.604502091 Eh
Zero-point correction 0.324946 Eh
Thermal correction to Energy 0.344337 Eh
Thermal correction to Enthalpy 0.345281 Eh
Thermal correction to Gibbs Free Energy 0.275882 Eh
Sum of electronic and zero-point Energies -934.279557 Eh
Sum of electronic and thermal Energies -934.260165 Eh
Sum of electronic and thermal Enthalpies -934.259221 Eh
Sum of electronic and thermal Free Energies -934.328620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9032 2.2475 0.0365 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3107 -116.7932 -117.9825 -12.2962 1.9984 3.5472

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