GENERAL INFO

Title: 000216200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O7
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: -1332.37941757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8421 -2.2281 -0.8513 5.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3964 -170.8600 -144.0463 1.6748 8.4775 13.6513

JOB |

Energies

Energy Value Units
SCF Done: -1332.37944278 Eh
Zero-point correction 0.362026 Eh
Thermal correction to Energy 0.387991 Eh
Thermal correction to Enthalpy 0.388935 Eh
Thermal correction to Gibbs Free Energy 0.305223 Eh
Sum of electronic and zero-point Energies -1332.017417 Eh
Sum of electronic and thermal Energies -1331.991452 Eh
Sum of electronic and thermal Enthalpies -1331.990508 Eh
Sum of electronic and thermal Free Energies -1332.074219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6779 -2.6217 -0.6178 5.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8729 -160.5618 -144.6839 5.1584 7.0818 -15.2062

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