GENERAL INFO

Title: 000003195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2092
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: -920.740193347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1857 3.3274 -0.1191 4.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5788 -132.3824 -132.3769 -3.8348 -4.8967 -1.5244

JOB |

Energies

Energy Value Units
SCF Done: -920.740203375 Eh
Zero-point correction 0.370762 Eh
Thermal correction to Energy 0.388563 Eh
Thermal correction to Enthalpy 0.389507 Eh
Thermal correction to Gibbs Free Energy 0.326705 Eh
Sum of electronic and zero-point Energies -920.369441 Eh
Sum of electronic and thermal Energies -920.351641 Eh
Sum of electronic and thermal Enthalpies -920.350697 Eh
Sum of electronic and thermal Free Energies -920.413498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2177 3.2968 -0.1141 4.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5564 -132.2135 -132.4314 -4.4157 -4.7759 -1.5113

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