GENERAL INFO

Title: 000273312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170635
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: -1334.53764199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6343 1.9160 1.7451 3.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8188 -158.8902 -156.8593 -5.9228 -14.4351 -2.2256

JOB |

Energies

Energy Value Units
SCF Done: -1334.53763381 Eh
Zero-point correction 0.393218 Eh
Thermal correction to Energy 0.419927 Eh
Thermal correction to Enthalpy 0.420871 Eh
Thermal correction to Gibbs Free Energy 0.329863 Eh
Sum of electronic and zero-point Energies -1334.144416 Eh
Sum of electronic and thermal Energies -1334.117707 Eh
Sum of electronic and thermal Enthalpies -1334.116763 Eh
Sum of electronic and thermal Free Energies -1334.207771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8219 1.4957 -1.8584 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8105 -158.0952 -159.6006 3.4242 -14.5512 3.1391

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