GENERAL INFO

Title: 000180073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1485.03733628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8051 0.5058 4.4118 6.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2262 -168.2566 -184.6840 0.0393 -20.0441 -4.3559

JOB |

Energies

Energy Value Units
SCF Done: -1485.03737168 Eh
Zero-point correction 0.414599 Eh
Thermal correction to Energy 0.443971 Eh
Thermal correction to Enthalpy 0.444915 Eh
Thermal correction to Gibbs Free Energy 0.352223 Eh
Sum of electronic and zero-point Energies -1484.622773 Eh
Sum of electronic and thermal Energies -1484.593401 Eh
Sum of electronic and thermal Enthalpies -1484.592457 Eh
Sum of electronic and thermal Free Energies -1484.685149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8416 4.1050 -1.5810 6.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2518 -184.4843 -169.8269 17.7749 -10.6017 6.1225

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