GENERAL INFO

Title: 000264611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162839
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: -1334.38959802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2965 8.6928 -2.0678 10.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8919 -169.0547 -160.5734 -26.8296 6.9080 5.6194

JOB |

Energies

Energy Value Units
SCF Done: -1334.38952707 Eh
Zero-point correction 0.390530 Eh
Thermal correction to Energy 0.416465 Eh
Thermal correction to Enthalpy 0.417409 Eh
Thermal correction to Gibbs Free Energy 0.328778 Eh
Sum of electronic and zero-point Energies -1333.998998 Eh
Sum of electronic and thermal Energies -1333.973062 Eh
Sum of electronic and thermal Enthalpies -1333.972118 Eh
Sum of electronic and thermal Free Energies -1334.060750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3498 10.1934 2.0881 10.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4834 -182.9076 -160.6483 22.4263 5.2556 -7.4636

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