GENERAL INFO

Title: 000194529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115444
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: -1335.75205242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2271 -10.7847 2.1119 11.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1745 -160.7162 -158.0498 -4.9452 -13.1579 -11.6522

JOB |

Energies

Energy Value Units
SCF Done: -1335.75203844 Eh
Zero-point correction 0.415575 Eh
Thermal correction to Energy 0.442132 Eh
Thermal correction to Enthalpy 0.443076 Eh
Thermal correction to Gibbs Free Energy 0.357666 Eh
Sum of electronic and zero-point Energies -1335.336463 Eh
Sum of electronic and thermal Energies -1335.309906 Eh
Sum of electronic and thermal Enthalpies -1335.308962 Eh
Sum of electronic and thermal Free Energies -1335.394372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8384 5.3769 0.1233 11.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9084 -151.3134 -164.1564 0.6642 14.7000 9.4606

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