GENERAL INFO

Title: 000156532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 O 6
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: -1238.70731838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5286 -1.2828 -3.2258 3.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3911 -137.4634 -154.6160 6.2593 3.5537 -3.4771

JOB |

Energies

Energy Value Units
SCF Done: -1238.70735533 Eh
Zero-point correction 0.323357 Eh
Thermal correction to Energy 0.346593 Eh
Thermal correction to Enthalpy 0.347537 Eh
Thermal correction to Gibbs Free Energy 0.268713 Eh
Sum of electronic and zero-point Energies -1238.383998 Eh
Sum of electronic and thermal Energies -1238.360763 Eh
Sum of electronic and thermal Enthalpies -1238.359818 Eh
Sum of electronic and thermal Free Energies -1238.438642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4005 0.3929 -3.5028 3.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8864 -137.0069 -155.1209 5.9808 4.3736 5.0213

Report data Creative Commons License
This HTML file Creative Commons License