GENERAL INFO

Title: 000051218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 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: -1464.80027968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5203 0.4316 -0.9948 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1602 -161.9526 -188.4344 -4.4902 -0.0433 3.9774

JOB |

Energies

Energy Value Units
SCF Done: -1464.80016562 Eh
Zero-point correction 0.397932 Eh
Thermal correction to Energy 0.425490 Eh
Thermal correction to Enthalpy 0.426434 Eh
Thermal correction to Gibbs Free Energy 0.338120 Eh
Sum of electronic and zero-point Energies -1464.402234 Eh
Sum of electronic and thermal Energies -1464.374676 Eh
Sum of electronic and thermal Enthalpies -1464.373731 Eh
Sum of electronic and thermal Free Energies -1464.462046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6227 -0.0764 0.6648 3.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7725 -163.1506 -187.6720 2.8962 3.6030 5.1555

Report data Creative Commons License
This HTML file Creative Commons License