GENERAL INFO

Title: 000004497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1450.01946772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8859 -6.9533 -1.8290 7.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9387 -181.5411 -169.3991 -19.8107 5.3158 -22.9755

JOB |

Energies

Energy Value Units
SCF Done: -1450.01941095 Eh
Zero-point correction 0.441446 Eh
Thermal correction to Energy 0.473431 Eh
Thermal correction to Enthalpy 0.474375 Eh
Thermal correction to Gibbs Free Energy 0.372033 Eh
Sum of electronic and zero-point Energies -1449.577965 Eh
Sum of electronic and thermal Energies -1449.545980 Eh
Sum of electronic and thermal Enthalpies -1449.545036 Eh
Sum of electronic and thermal Free Energies -1449.647378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3258 -4.4437 0.5108 7.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3758 -200.5373 -158.3794 8.0845 16.7620 -2.2545

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