GENERAL INFO

Title: 000135789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1334.40336919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2724 -5.8473 0.0367 6.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3130 -179.8061 -150.1704 3.2439 -2.8633 -25.8171

JOB |

Energies

Energy Value Units
SCF Done: -1334.40324468 Eh
Zero-point correction 0.388275 Eh
Thermal correction to Energy 0.415744 Eh
Thermal correction to Enthalpy 0.416689 Eh
Thermal correction to Gibbs Free Energy 0.326302 Eh
Sum of electronic and zero-point Energies -1334.014970 Eh
Sum of electronic and thermal Energies -1333.987500 Eh
Sum of electronic and thermal Enthalpies -1333.986556 Eh
Sum of electronic and thermal Free Energies -1334.076943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3127 -3.3140 0.3907 6.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6222 -177.7554 -146.9886 -9.5655 -17.0723 -17.1915

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