GENERAL INFO

Title: 000182578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113882
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: -1070.89666442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3546 -0.4366 2.0922 8.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5714 -130.5774 -135.2489 1.1345 8.4615 2.3739

JOB |

Energies

Energy Value Units
SCF Done: -1070.89662713 Eh
Zero-point correction 0.374859 Eh
Thermal correction to Energy 0.396313 Eh
Thermal correction to Enthalpy 0.397257 Eh
Thermal correction to Gibbs Free Energy 0.323518 Eh
Sum of electronic and zero-point Energies -1070.521768 Eh
Sum of electronic and thermal Energies -1070.500314 Eh
Sum of electronic and thermal Enthalpies -1070.499370 Eh
Sum of electronic and thermal Free Energies -1070.573109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4423 0.3029 1.7345 8.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0167 -129.9495 -135.4654 3.8046 5.9958 1.2454

Report data Creative Commons License
This HTML file Creative Commons License