GENERAL INFO

Title: 000029522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 O 5
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: -1334.25763843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0117 2.7990 4.7817 5.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3801 -181.2121 -159.7544 5.8189 -9.3800 -6.1809

JOB |

Energies

Energy Value Units
SCF Done: -1334.25763417 Eh
Zero-point correction 0.375556 Eh
Thermal correction to Energy 0.402082 Eh
Thermal correction to Enthalpy 0.403027 Eh
Thermal correction to Gibbs Free Energy 0.311446 Eh
Sum of electronic and zero-point Energies -1333.882078 Eh
Sum of electronic and thermal Energies -1333.855552 Eh
Sum of electronic and thermal Enthalpies -1333.854607 Eh
Sum of electronic and thermal Free Energies -1333.946188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3060 -2.5186 4.8657 5.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0523 -180.5129 -159.6688 6.1334 7.3162 7.5396

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