GENERAL INFO

Title: 000083153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1239.54159596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6797 2.9290 1.2995 5.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5298 -148.9907 -154.2862 -3.4264 -2.8376 -9.8344

JOB |

Energies

Energy Value Units
SCF Done: -1239.54167073 Eh
Zero-point correction 0.400757 Eh
Thermal correction to Energy 0.427115 Eh
Thermal correction to Enthalpy 0.428059 Eh
Thermal correction to Gibbs Free Energy 0.338112 Eh
Sum of electronic and zero-point Energies -1239.140914 Eh
Sum of electronic and thermal Energies -1239.114556 Eh
Sum of electronic and thermal Enthalpies -1239.113611 Eh
Sum of electronic and thermal Free Energies -1239.203559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6668 2.6277 1.8645 5.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2523 -147.1312 -155.8800 -4.5409 -2.4517 -9.0117

Report data Creative Commons License
This HTML file Creative Commons License