GENERAL INFO

Title: 000190547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1335.82919519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8844 -0.5371 1.9336 10.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5210 -150.4285 -163.3366 15.1337 -13.6980 3.0291

JOB |

Energies

Energy Value Units
SCF Done: -1335.82923287 Eh
Zero-point correction 0.412885 Eh
Thermal correction to Energy 0.438699 Eh
Thermal correction to Enthalpy 0.439644 Eh
Thermal correction to Gibbs Free Energy 0.357273 Eh
Sum of electronic and zero-point Energies -1335.416348 Eh
Sum of electronic and thermal Energies -1335.390533 Eh
Sum of electronic and thermal Enthalpies -1335.389589 Eh
Sum of electronic and thermal Free Energies -1335.471960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8343 1.1541 -1.8381 9.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6087 -150.8452 -162.7801 -17.5780 10.3664 4.2315

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