GENERAL INFO

Title: 000265208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O11
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: -1711.12128442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8983 -0.5681 -1.2723 7.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0108 -192.8088 -189.4243 -36.2001 -1.6976 4.0675

JOB |

Energies

Energy Value Units
SCF Done: -1711.12126358 Eh
Zero-point correction 0.427131 Eh
Thermal correction to Energy 0.462614 Eh
Thermal correction to Enthalpy 0.463559 Eh
Thermal correction to Gibbs Free Energy 0.356720 Eh
Sum of electronic and zero-point Energies -1710.694133 Eh
Sum of electronic and thermal Energies -1710.658649 Eh
Sum of electronic and thermal Enthalpies -1710.657705 Eh
Sum of electronic and thermal Free Energies -1710.764544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9511 -0.9188 -0.6031 7.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2875 -188.0445 -194.3927 -33.8972 10.3720 5.2018

Report data Creative Commons License
This HTML file Creative Commons License