GENERAL INFO

Title: 000288739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O6
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: -1220.35604746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5298 5.8731 -3.8532 7.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9832 -139.7212 -155.1353 -2.7182 -6.6095 10.1290

JOB |

Energies

Energy Value Units
SCF Done: -1220.35604560 Eh
Zero-point correction 0.372343 Eh
Thermal correction to Energy 0.397936 Eh
Thermal correction to Enthalpy 0.398880 Eh
Thermal correction to Gibbs Free Energy 0.314695 Eh
Sum of electronic and zero-point Energies -1219.983703 Eh
Sum of electronic and thermal Energies -1219.958110 Eh
Sum of electronic and thermal Enthalpies -1219.957166 Eh
Sum of electronic and thermal Free Energies -1220.041350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3613 5.7798 4.1357 7.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6403 -138.2896 -156.5259 2.1107 -6.0992 -9.8308

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