GENERAL INFO

Title: 000031411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 7
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: -1431.58471782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2974 -3.1495 1.4648 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1898 -170.8843 -165.5456 -9.3956 -8.7207 7.2284

JOB |

Energies

Energy Value Units
SCF Done: -1431.58475937 Eh
Zero-point correction 0.412896 Eh
Thermal correction to Energy 0.441203 Eh
Thermal correction to Enthalpy 0.442147 Eh
Thermal correction to Gibbs Free Energy 0.352762 Eh
Sum of electronic and zero-point Energies -1431.171863 Eh
Sum of electronic and thermal Energies -1431.143557 Eh
Sum of electronic and thermal Enthalpies -1431.142613 Eh
Sum of electronic and thermal Free Energies -1431.231998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2202 2.9593 1.9125 4.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9409 -168.9681 -168.2896 -10.8228 7.2502 -8.1091

Report data Creative Commons License
This HTML file Creative Commons License