GENERAL INFO

Title: 000201764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1069.77893857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8281 2.0695 -3.5357 4.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8267 -135.6694 -143.9690 11.1932 -11.2645 7.7312

JOB |

Energies

Energy Value Units
SCF Done: -1069.77893163 Eh
Zero-point correction 0.354282 Eh
Thermal correction to Energy 0.374813 Eh
Thermal correction to Enthalpy 0.375757 Eh
Thermal correction to Gibbs Free Energy 0.302307 Eh
Sum of electronic and zero-point Energies -1069.424650 Eh
Sum of electronic and thermal Energies -1069.404119 Eh
Sum of electronic and thermal Enthalpies -1069.403175 Eh
Sum of electronic and thermal Free Energies -1069.476625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8099 -0.1809 -4.0973 4.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5175 -131.2644 -148.8101 3.1201 -15.6492 -0.1447

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