GENERAL INFO

Title: 000201192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 O 5
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: -1258.09991550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0237 2.4593 -0.3150 3.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2914 -160.9950 -149.7430 18.5187 3.2706 -0.0595

JOB |

Energies

Energy Value Units
SCF Done: -1258.09973576 Eh
Zero-point correction 0.368054 Eh
Thermal correction to Energy 0.391126 Eh
Thermal correction to Enthalpy 0.392070 Eh
Thermal correction to Gibbs Free Energy 0.311674 Eh
Sum of electronic and zero-point Energies -1257.731682 Eh
Sum of electronic and thermal Energies -1257.708609 Eh
Sum of electronic and thermal Enthalpies -1257.707665 Eh
Sum of electronic and thermal Free Energies -1257.788062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9691 -2.5077 0.2746 3.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9373 -161.0451 -150.9590 17.1345 -6.4282 3.3005

Report data Creative Commons License
This HTML file Creative Commons License