GENERAL INFO

Title: 000271386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O6
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: -1334.34745534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0477 -3.1020 -0.6955 3.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6920 -171.7474 -148.7188 -7.0009 7.4042 -2.9391

JOB |

Energies

Energy Value Units
SCF Done: -1334.34746843 Eh
Zero-point correction 0.389361 Eh
Thermal correction to Energy 0.416743 Eh
Thermal correction to Enthalpy 0.417687 Eh
Thermal correction to Gibbs Free Energy 0.329527 Eh
Sum of electronic and zero-point Energies -1333.958107 Eh
Sum of electronic and thermal Energies -1333.930726 Eh
Sum of electronic and thermal Enthalpies -1333.929781 Eh
Sum of electronic and thermal Free Energies -1334.017941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2029 1.5343 2.6630 3.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9555 -157.6919 -164.1241 7.9036 -2.1679 -11.9300

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