GENERAL INFO

Title: 000020058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 9
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: -1367.32599756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1410 -0.1104 -0.5469 5.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7364 -129.0914 -157.2988 14.3490 6.2445 -4.2612

JOB |

Energies

Energy Value Units
SCF Done: -1367.32590439 Eh
Zero-point correction 0.328357 Eh
Thermal correction to Energy 0.355215 Eh
Thermal correction to Enthalpy 0.356159 Eh
Thermal correction to Gibbs Free Energy 0.265753 Eh
Sum of electronic and zero-point Energies -1366.997547 Eh
Sum of electronic and thermal Energies -1366.970690 Eh
Sum of electronic and thermal Enthalpies -1366.969746 Eh
Sum of electronic and thermal Free Energies -1367.060151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0985 0.6929 -0.5163 5.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8549 -134.3735 -157.6064 21.0242 5.9147 -4.5870

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