GENERAL INFO

Title: 000296589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O11
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: -1636.57542707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2933 -1.1661 -0.9164 2.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4429 -186.8990 -169.2995 12.2744 1.3683 1.4122

JOB |

Energies

Energy Value Units
SCF Done: -1636.57536350 Eh
Zero-point correction 0.439359 Eh
Thermal correction to Energy 0.473886 Eh
Thermal correction to Enthalpy 0.474830 Eh
Thermal correction to Gibbs Free Energy 0.365572 Eh
Sum of electronic and zero-point Energies -1636.136004 Eh
Sum of electronic and thermal Energies -1636.101477 Eh
Sum of electronic and thermal Enthalpies -1636.100533 Eh
Sum of electronic and thermal Free Energies -1636.209792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0189 1.2477 -1.3491 2.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5244 -182.6264 -169.6208 7.0912 -3.5172 2.6277

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