GENERAL INFO

Title: 000296893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O6
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: -1258.23151838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1270 -0.6271 -0.6905 6.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0101 -154.1653 -175.5144 -3.8322 -1.3826 11.3074

JOB |

Energies

Energy Value Units
SCF Done: -1258.23158847 Eh
Zero-point correction 0.379146 Eh
Thermal correction to Energy 0.403665 Eh
Thermal correction to Enthalpy 0.404609 Eh
Thermal correction to Gibbs Free Energy 0.323167 Eh
Sum of electronic and zero-point Energies -1257.852443 Eh
Sum of electronic and thermal Energies -1257.827923 Eh
Sum of electronic and thermal Enthalpies -1257.826979 Eh
Sum of electronic and thermal Free Energies -1257.908421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1289 0.5800 -0.7156 6.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8879 -180.4377 -149.2522 0.1162 -4.1635 -0.6194

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