GENERAL INFO

Title: 000197438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1250.69970062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5591 3.1423 -0.4167 10.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1242 -150.2682 -135.6766 12.1271 -3.8417 0.7520

JOB |

Energies

Energy Value Units
SCF Done: -1250.69972568 Eh
Zero-point correction 0.270466 Eh
Thermal correction to Energy 0.291291 Eh
Thermal correction to Enthalpy 0.292236 Eh
Thermal correction to Gibbs Free Energy 0.220237 Eh
Sum of electronic and zero-point Energies -1250.429260 Eh
Sum of electronic and thermal Energies -1250.408434 Eh
Sum of electronic and thermal Enthalpies -1250.407490 Eh
Sum of electronic and thermal Free Energies -1250.479489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5226 -3.2695 -0.2438 10.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4499 -150.1187 -135.6416 11.9659 3.6990 0.0179

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