GENERAL INFO

Title: 000118878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 9
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: -1655.70930476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3775 -3.5151 1.0454 3.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0972 -196.1184 -178.4074 2.6100 3.4088 -0.2329

JOB |

Energies

Energy Value Units
SCF Done: -1655.70921518 Eh
Zero-point correction 0.466430 Eh
Thermal correction to Energy 0.501323 Eh
Thermal correction to Enthalpy 0.502267 Eh
Thermal correction to Gibbs Free Energy 0.394387 Eh
Sum of electronic and zero-point Energies -1655.242785 Eh
Sum of electronic and thermal Energies -1655.207893 Eh
Sum of electronic and thermal Enthalpies -1655.206948 Eh
Sum of electronic and thermal Free Energies -1655.314828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5297 -3.1601 1.1263 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9762 -190.4841 -182.9423 2.8180 1.7840 7.4101

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