GENERAL INFO

Title: 000107430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1487.02716303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1994 0.5712 -1.7496 2.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3722 -167.4931 -191.1040 -1.4474 -2.6412 2.8134

JOB |

Energies

Energy Value Units
SCF Done: -1487.02716230 Eh
Zero-point correction 0.430282 Eh
Thermal correction to Energy 0.460427 Eh
Thermal correction to Enthalpy 0.461371 Eh
Thermal correction to Gibbs Free Energy 0.363072 Eh
Sum of electronic and zero-point Energies -1486.596881 Eh
Sum of electronic and thermal Energies -1486.566736 Eh
Sum of electronic and thermal Enthalpies -1486.565791 Eh
Sum of electronic and thermal Free Energies -1486.664091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3904 -0.1812 1.6911 2.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7312 -162.7644 -191.6043 6.8303 0.7729 -1.5683

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