GENERAL INFO

Title: 000135670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 1
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: -974.830340914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2359 1.9757 -2.7817 7.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8616 -116.6181 -143.3291 -9.9283 5.8593 -1.2933

JOB |

Energies

Energy Value Units
SCF Done: -974.830322758 Eh
Zero-point correction 0.359490 Eh
Thermal correction to Energy 0.380792 Eh
Thermal correction to Enthalpy 0.381736 Eh
Thermal correction to Gibbs Free Energy 0.307713 Eh
Sum of electronic and zero-point Energies -974.470833 Eh
Sum of electronic and thermal Energies -974.449531 Eh
Sum of electronic and thermal Enthalpies -974.448587 Eh
Sum of electronic and thermal Free Energies -974.522610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1330 -3.1844 1.6663 7.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3432 -118.4982 -141.6775 9.7860 -3.2417 4.3465

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