GENERAL INFO

Title: 000248804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O4
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: -1106.92733778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0583 2.9194 -5.2527 6.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1086 -120.5049 -135.6154 8.8738 -4.5667 -13.8268

JOB |

Energies

Energy Value Units
SCF Done: -1106.92726360 Eh
Zero-point correction 0.349767 Eh
Thermal correction to Energy 0.373576 Eh
Thermal correction to Enthalpy 0.374520 Eh
Thermal correction to Gibbs Free Energy 0.292085 Eh
Sum of electronic and zero-point Energies -1106.577496 Eh
Sum of electronic and thermal Energies -1106.553688 Eh
Sum of electronic and thermal Enthalpies -1106.552744 Eh
Sum of electronic and thermal Free Energies -1106.635179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2713 5.5184 2.0783 6.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6241 -111.5531 -142.9304 -10.8964 1.8114 -4.6369

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