GENERAL INFO

Title: 000216202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O6
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: -1257.21101243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6629 -1.8312 -5.1563 5.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7252 -154.0958 -144.0845 1.2271 20.6832 -5.0602

JOB |

Energies

Energy Value Units
SCF Done: -1257.21097315 Eh
Zero-point correction 0.355594 Eh
Thermal correction to Energy 0.380886 Eh
Thermal correction to Enthalpy 0.381830 Eh
Thermal correction to Gibbs Free Energy 0.296188 Eh
Sum of electronic and zero-point Energies -1256.855379 Eh
Sum of electronic and thermal Energies -1256.830087 Eh
Sum of electronic and thermal Enthalpies -1256.829143 Eh
Sum of electronic and thermal Free Energies -1256.914785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3592 -0.8989 -5.4819 5.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2897 -151.9578 -143.6511 -2.2202 21.3478 -6.6178

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