GENERAL INFO

Title: 000268073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O9
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: -1540.13185202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3658 2.4876 3.1141 8.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7299 -198.8197 -163.9480 -4.0082 -14.4655 6.3540

JOB |

Energies

Energy Value Units
SCF Done: -1540.13188817 Eh
Zero-point correction 0.427801 Eh
Thermal correction to Energy 0.458209 Eh
Thermal correction to Enthalpy 0.459153 Eh
Thermal correction to Gibbs Free Energy 0.363159 Eh
Sum of electronic and zero-point Energies -1539.704087 Eh
Sum of electronic and thermal Energies -1539.673679 Eh
Sum of electronic and thermal Enthalpies -1539.672735 Eh
Sum of electronic and thermal Free Energies -1539.768729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8356 -1.2545 -2.6780 8.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7206 -199.3129 -160.7055 -0.0932 9.4313 4.7137

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