GENERAL INFO

Title: 000232955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135790
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: -1258.22830273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3020 -1.4067 -3.1385 3.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4285 -149.3084 -141.5738 5.6772 -6.6700 -5.5802

JOB |

Energies

Energy Value Units
SCF Done: -1258.22831936 Eh
Zero-point correction 0.373223 Eh
Thermal correction to Energy 0.401479 Eh
Thermal correction to Enthalpy 0.402423 Eh
Thermal correction to Gibbs Free Energy 0.313007 Eh
Sum of electronic and zero-point Energies -1257.855096 Eh
Sum of electronic and thermal Energies -1257.826840 Eh
Sum of electronic and thermal Enthalpies -1257.825896 Eh
Sum of electronic and thermal Free Energies -1257.915312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3290 3.1573 -1.3382 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1216 -140.6021 -149.1980 6.3846 5.0388 5.0453

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