GENERAL INFO

Title: 000100091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1336.70802662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0068 -1.1294 2.0624 3.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5720 -160.6786 -169.7676 12.5810 -12.7776 -1.6977

JOB |

Energies

Energy Value Units
SCF Done: -1336.70798638 Eh
Zero-point correction 0.423367 Eh
Thermal correction to Energy 0.450732 Eh
Thermal correction to Enthalpy 0.451676 Eh
Thermal correction to Gibbs Free Energy 0.357573 Eh
Sum of electronic and zero-point Energies -1336.284619 Eh
Sum of electronic and thermal Energies -1336.257254 Eh
Sum of electronic and thermal Enthalpies -1336.256310 Eh
Sum of electronic and thermal Free Energies -1336.350413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0016 -1.0228 2.1246 3.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1076 -161.1203 -169.3614 11.7088 -13.3165 -1.9255

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