GENERAL INFO

Title: 000021767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1486.04026159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1889 1.1746 -0.1316 6.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5900 -151.6491 -157.3338 -2.7689 -13.1068 -1.1143

JOB |

Energies

Energy Value Units
SCF Done: -1486.04022920 Eh
Zero-point correction 0.421504 Eh
Thermal correction to Energy 0.448903 Eh
Thermal correction to Enthalpy 0.449847 Eh
Thermal correction to Gibbs Free Energy 0.362370 Eh
Sum of electronic and zero-point Energies -1485.618726 Eh
Sum of electronic and thermal Energies -1485.591326 Eh
Sum of electronic and thermal Enthalpies -1485.590382 Eh
Sum of electronic and thermal Free Energies -1485.677859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1285 -0.1919 -0.8041 6.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1753 -157.7713 -151.9334 -10.7299 1.2053 1.5597

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