GENERAL INFO

Title: 000004499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1335.63128955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4010 2.7790 -4.3021 5.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3798 -157.3425 -151.6657 -16.8483 5.4673 -1.5546

JOB |

Energies

Energy Value Units
SCF Done: -1335.63125820 Eh
Zero-point correction 0.410151 Eh
Thermal correction to Energy 0.439271 Eh
Thermal correction to Enthalpy 0.440215 Eh
Thermal correction to Gibbs Free Energy 0.348438 Eh
Sum of electronic and zero-point Energies -1335.221107 Eh
Sum of electronic and thermal Energies -1335.191987 Eh
Sum of electronic and thermal Enthalpies -1335.191043 Eh
Sum of electronic and thermal Free Energies -1335.282821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1989 3.1639 3.6540 5.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6815 -162.8994 -153.9685 17.4578 3.3397 -0.7674

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