GENERAL INFO

Title: 000038991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -920.705629454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7295 2.0817 -0.3581 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3298 -113.5665 -135.2349 -4.0162 -2.0742 1.1896

JOB |

Energies

Energy Value Units
SCF Done: -920.705600469 Eh
Zero-point correction 0.368436 Eh
Thermal correction to Energy 0.388136 Eh
Thermal correction to Enthalpy 0.389081 Eh
Thermal correction to Gibbs Free Energy 0.318178 Eh
Sum of electronic and zero-point Energies -920.337164 Eh
Sum of electronic and thermal Energies -920.317464 Eh
Sum of electronic and thermal Enthalpies -920.316520 Eh
Sum of electronic and thermal Free Energies -920.387422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5559 2.2703 0.4754 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8209 -113.2220 -135.3387 2.9384 -1.8060 -0.4024

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