GENERAL INFO

Title: 000146083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 3
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: -1070.98862866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9333 -1.9578 1.4560 3.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9629 -128.7687 -150.5690 18.2240 -11.6097 -2.2034

JOB |

Energies

Energy Value Units
SCF Done: -1070.98865646 Eh
Zero-point correction 0.371334 Eh
Thermal correction to Energy 0.394589 Eh
Thermal correction to Enthalpy 0.395533 Eh
Thermal correction to Gibbs Free Energy 0.316615 Eh
Sum of electronic and zero-point Energies -1070.617322 Eh
Sum of electronic and thermal Energies -1070.594068 Eh
Sum of electronic and thermal Enthalpies -1070.593123 Eh
Sum of electronic and thermal Free Energies -1070.672042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9322 -2.0244 1.3635 3.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4033 -129.2555 -150.0315 18.9912 -11.5499 -2.1267

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