GENERAL INFO

Title: 000052289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -993.864988598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8348 5.2581 -0.2802 5.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1716 -112.5582 -126.7130 2.6323 -0.4871 0.1044

JOB |

Energies

Energy Value Units
SCF Done: -993.864983728 Eh
Zero-point correction 0.336696 Eh
Thermal correction to Energy 0.357732 Eh
Thermal correction to Enthalpy 0.358676 Eh
Thermal correction to Gibbs Free Energy 0.284318 Eh
Sum of electronic and zero-point Energies -993.528288 Eh
Sum of electronic and thermal Energies -993.507252 Eh
Sum of electronic and thermal Enthalpies -993.506307 Eh
Sum of electronic and thermal Free Energies -993.580665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1303 -5.0338 0.4065 5.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9971 -112.9558 -126.7104 -2.9436 0.0036 -0.1146

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