GENERAL INFO

Title: 000295489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189873
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: -1334.45002513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1207 3.1875 0.9142 7.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7817 -157.6843 -168.8752 6.1002 -1.4312 -5.9335

JOB |

Energies

Energy Value Units
SCF Done: -1334.45000405 Eh
Zero-point correction 0.391708 Eh
Thermal correction to Energy 0.418343 Eh
Thermal correction to Enthalpy 0.419287 Eh
Thermal correction to Gibbs Free Energy 0.330786 Eh
Sum of electronic and zero-point Energies -1334.058296 Eh
Sum of electronic and thermal Energies -1334.031661 Eh
Sum of electronic and thermal Enthalpies -1334.030717 Eh
Sum of electronic and thermal Free Energies -1334.119218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7962 0.6156 0.7350 7.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5306 -152.0224 -170.8081 5.1528 2.7109 -0.1691

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