GENERAL INFO

Title: 000199014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119071
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: -1069.78292254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6613 -5.2504 1.7736 7.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8036 -133.8871 -137.2142 -4.0776 7.9202 -10.6223

JOB |

Energies

Energy Value Units
SCF Done: -1069.78296923 Eh
Zero-point correction 0.349280 Eh
Thermal correction to Energy 0.372059 Eh
Thermal correction to Enthalpy 0.373003 Eh
Thermal correction to Gibbs Free Energy 0.294904 Eh
Sum of electronic and zero-point Energies -1069.433689 Eh
Sum of electronic and thermal Energies -1069.410910 Eh
Sum of electronic and thermal Enthalpies -1069.409966 Eh
Sum of electronic and thermal Free Energies -1069.488066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2135 -4.8713 -1.2350 7.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5511 -133.9067 -139.2510 5.0652 8.7293 9.2114

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