GENERAL INFO

Title: 000149586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -995.849961524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1522 4.4711 -1.6660 7.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6454 -120.8870 -139.5913 18.8353 0.0140 -2.0450

JOB |

Energies

Energy Value Units
SCF Done: -995.849986743 Eh
Zero-point correction 0.370243 Eh
Thermal correction to Energy 0.391020 Eh
Thermal correction to Enthalpy 0.391965 Eh
Thermal correction to Gibbs Free Energy 0.320095 Eh
Sum of electronic and zero-point Energies -995.479743 Eh
Sum of electronic and thermal Energies -995.458966 Eh
Sum of electronic and thermal Enthalpies -995.458022 Eh
Sum of electronic and thermal Free Energies -995.529892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4674 -3.9807 -1.7157 7.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0751 -119.2530 -139.4775 18.9599 0.2508 2.2367

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