GENERAL INFO

Title: 000110805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88839
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: -920.712350007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8711 -3.9688 0.7432 4.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4583 -131.0018 -133.2490 -10.8582 -4.2796 -3.2054

JOB |

Energies

Energy Value Units
SCF Done: -920.712332436 Eh
Zero-point correction 0.367340 Eh
Thermal correction to Energy 0.387265 Eh
Thermal correction to Enthalpy 0.388209 Eh
Thermal correction to Gibbs Free Energy 0.316039 Eh
Sum of electronic and zero-point Energies -920.344993 Eh
Sum of electronic and thermal Energies -920.325068 Eh
Sum of electronic and thermal Enthalpies -920.324123 Eh
Sum of electronic and thermal Free Energies -920.396294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8827 3.9943 -0.5542 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5619 -130.8696 -133.5674 10.8129 4.7345 -3.1877

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