GENERAL INFO

Title: 000242014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O7
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: -1331.14286129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0401 -3.4759 1.4378 3.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9621 -144.4469 -157.2804 -14.7091 -4.5652 -11.4282

JOB |

Energies

Energy Value Units
SCF Done: -1331.14288737 Eh
Zero-point correction 0.337719 Eh
Thermal correction to Energy 0.363642 Eh
Thermal correction to Enthalpy 0.364586 Eh
Thermal correction to Gibbs Free Energy 0.280968 Eh
Sum of electronic and zero-point Energies -1330.805168 Eh
Sum of electronic and thermal Energies -1330.779245 Eh
Sum of electronic and thermal Enthalpies -1330.778301 Eh
Sum of electronic and thermal Free Energies -1330.861919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2931 -2.4942 1.6364 3.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7589 -165.4224 -156.5418 -5.3995 7.3560 -12.4434

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