GENERAL INFO

Title: 000003084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 12
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: -1764.42213561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4912 -1.6360 3.8714 6.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4171 -174.4059 -199.7221 -0.7582 4.3271 7.5896

JOB |

Energies

Energy Value Units
SCF Done: -1764.42215610 Eh
Zero-point correction 0.415232 Eh
Thermal correction to Energy 0.450231 Eh
Thermal correction to Enthalpy 0.451176 Eh
Thermal correction to Gibbs Free Energy 0.344011 Eh
Sum of electronic and zero-point Energies -1764.006924 Eh
Sum of electronic and thermal Energies -1763.971925 Eh
Sum of electronic and thermal Enthalpies -1763.970980 Eh
Sum of electronic and thermal Free Energies -1764.078145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4845 -0.6222 -4.1626 6.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3702 -173.7487 -199.8387 0.1095 5.4759 5.6382

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