GENERAL INFO

Title: 000123660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1355.64585019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3795 -3.6436 5.7991 10.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1416 -129.3936 -166.3730 -19.6656 7.6902 -6.9397

JOB |

Energies

Energy Value Units
SCF Done: -1355.64586245 Eh
Zero-point correction 0.402034 Eh
Thermal correction to Energy 0.427136 Eh
Thermal correction to Enthalpy 0.428080 Eh
Thermal correction to Gibbs Free Energy 0.346914 Eh
Sum of electronic and zero-point Energies -1355.243829 Eh
Sum of electronic and thermal Energies -1355.218726 Eh
Sum of electronic and thermal Enthalpies -1355.217782 Eh
Sum of electronic and thermal Free Energies -1355.298948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4782 -2.1548 -5.7234 10.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1174 -134.4125 -166.0066 13.0679 6.8358 7.3250

Report data Creative Commons License
This HTML file Creative Commons License