GENERAL INFO

Title: 000100248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 4
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: -1089.62587530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8244 -1.4622 -2.5902 5.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4492 -128.2519 -137.9940 -16.4334 -9.3822 7.5249

JOB |

Energies

Energy Value Units
SCF Done: -1089.62585272 Eh
Zero-point correction 0.337089 Eh
Thermal correction to Energy 0.359896 Eh
Thermal correction to Enthalpy 0.360840 Eh
Thermal correction to Gibbs Free Energy 0.282072 Eh
Sum of electronic and zero-point Energies -1089.288764 Eh
Sum of electronic and thermal Energies -1089.265957 Eh
Sum of electronic and thermal Enthalpies -1089.265013 Eh
Sum of electronic and thermal Free Energies -1089.343781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8308 1.9084 2.2666 5.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8600 -126.6023 -139.9891 17.7452 6.7577 5.7042

Report data Creative Commons License
This HTML file Creative Commons License