GENERAL INFO

Title: 000256176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO7
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: -1433.93830796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9193 -2.2226 4.2046 5.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8829 -178.8700 -168.8738 6.9135 0.8199 -1.6884

JOB |

Energies

Energy Value Units
SCF Done: -1433.93813849 Eh
Zero-point correction 0.455362 Eh
Thermal correction to Energy 0.485742 Eh
Thermal correction to Enthalpy 0.486686 Eh
Thermal correction to Gibbs Free Energy 0.389599 Eh
Sum of electronic and zero-point Energies -1433.482776 Eh
Sum of electronic and thermal Energies -1433.452396 Eh
Sum of electronic and thermal Enthalpies -1433.451452 Eh
Sum of electronic and thermal Free Energies -1433.548540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0781 2.7329 3.8091 5.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5808 -179.9955 -168.9641 0.5275 2.6855 2.4443

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