GENERAL INFO

Title: 000298034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO7
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: -1431.69450923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5952 -3.0059 1.6197 3.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7722 -173.9639 -164.9816 -6.1508 2.5396 -11.0922

JOB |

Energies

Energy Value Units
SCF Done: -1431.69456126 Eh
Zero-point correction 0.414538 Eh
Thermal correction to Energy 0.441602 Eh
Thermal correction to Enthalpy 0.442546 Eh
Thermal correction to Gibbs Free Energy 0.354530 Eh
Sum of electronic and zero-point Energies -1431.280023 Eh
Sum of electronic and thermal Energies -1431.252959 Eh
Sum of electronic and thermal Enthalpies -1431.252015 Eh
Sum of electronic and thermal Free Energies -1431.340031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8789 3.6624 0.1252 3.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7211 -155.0249 -177.8680 0.5306 5.5262 -7.0583

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