GENERAL INFO

Title: 000002757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64
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: -920.672422680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4476 2.7675 2.2895 5.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4518 -124.9665 -139.2990 3.8998 6.6256 3.6832

JOB |

Energies

Energy Value Units
SCF Done: -920.672287089 Eh
Zero-point correction 0.369224 Eh
Thermal correction to Energy 0.387560 Eh
Thermal correction to Enthalpy 0.388504 Eh
Thermal correction to Gibbs Free Energy 0.322003 Eh
Sum of electronic and zero-point Energies -920.303063 Eh
Sum of electronic and thermal Energies -920.284727 Eh
Sum of electronic and thermal Enthalpies -920.283783 Eh
Sum of electronic and thermal Free Energies -920.350284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6399 3.3404 -0.0023 5.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3115 -127.5056 -136.1672 7.3072 1.7536 -7.4459

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