GENERAL INFO

Title: 000072351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 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: -1281.30776881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5932 0.8454 0.6832 1.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9556 -161.6415 -152.5219 1.3432 -6.0535 -2.6578

JOB |

Energies

Energy Value Units
SCF Done: -1281.30769423 Eh
Zero-point correction 0.400456 Eh
Thermal correction to Energy 0.427721 Eh
Thermal correction to Enthalpy 0.428665 Eh
Thermal correction to Gibbs Free Energy 0.342228 Eh
Sum of electronic and zero-point Energies -1280.907239 Eh
Sum of electronic and thermal Energies -1280.879973 Eh
Sum of electronic and thermal Enthalpies -1280.879029 Eh
Sum of electronic and thermal Free Energies -1280.965466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6009 -1.0454 0.2805 1.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6308 -158.1151 -156.3647 4.2507 3.7082 5.1355

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