GENERAL INFO

Title: 000004507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4893
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: -1257.13595514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6300 6.1051 0.3582 6.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4100 -159.6319 -141.5055 10.5722 3.5518 -25.2370

JOB |

Energies

Energy Value Units
SCF Done: -1257.13595507 Eh
Zero-point correction 0.354526 Eh
Thermal correction to Energy 0.381354 Eh
Thermal correction to Enthalpy 0.382298 Eh
Thermal correction to Gibbs Free Energy 0.292157 Eh
Sum of electronic and zero-point Energies -1256.781429 Eh
Sum of electronic and thermal Energies -1256.754602 Eh
Sum of electronic and thermal Enthalpies -1256.753657 Eh
Sum of electronic and thermal Free Energies -1256.843798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6941 -2.3000 0.2770 6.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5069 -161.4204 -136.7021 12.0003 19.2283 -13.1951

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