GENERAL INFO

Title: 000262535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168482
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: -1431.58327480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5986 -4.8050 -0.3497 6.0133

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4291 -162.6010 -174.8315 -11.5135 -2.7185 -3.0114

JOB |

Energies

Energy Value Units
SCF Done: -1431.58335076 Eh
Zero-point correction 0.413148 Eh
Thermal correction to Energy 0.441273 Eh
Thermal correction to Enthalpy 0.442217 Eh
Thermal correction to Gibbs Free Energy 0.353947 Eh
Sum of electronic and zero-point Energies -1431.170203 Eh
Sum of electronic and thermal Energies -1431.142078 Eh
Sum of electronic and thermal Enthalpies -1431.141134 Eh
Sum of electronic and thermal Free Energies -1431.229403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3341 4.9220 0.9016 6.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8375 -160.6640 -175.4418 12.6265 4.1731 -2.0718

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