GENERAL INFO

Title: 000107904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 6
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: -1257.24258777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3418 1.9209 0.6149 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4086 -135.0585 -151.9120 -1.6324 6.2503 -2.4592

JOB |

Energies

Energy Value Units
SCF Done: -1257.24257650 Eh
Zero-point correction 0.356597 Eh
Thermal correction to Energy 0.381237 Eh
Thermal correction to Enthalpy 0.382182 Eh
Thermal correction to Gibbs Free Energy 0.303834 Eh
Sum of electronic and zero-point Energies -1256.885980 Eh
Sum of electronic and thermal Energies -1256.861339 Eh
Sum of electronic and thermal Enthalpies -1256.860395 Eh
Sum of electronic and thermal Free Energies -1256.938743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3751 1.8825 -0.6578 2.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6410 -135.2964 -152.4441 1.3157 4.7903 2.4684

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