GENERAL INFO

Title: 000148397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 7
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: -1046.19142097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6466 3.5721 2.5990 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3941 -111.3636 -119.5093 14.2246 -18.5036 -0.9230

JOB |

Energies

Energy Value Units
SCF Done: -1046.19143379 Eh
Zero-point correction 0.260609 Eh
Thermal correction to Energy 0.282925 Eh
Thermal correction to Enthalpy 0.283869 Eh
Thermal correction to Gibbs Free Energy 0.205954 Eh
Sum of electronic and zero-point Energies -1045.930825 Eh
Sum of electronic and thermal Energies -1045.908509 Eh
Sum of electronic and thermal Enthalpies -1045.907564 Eh
Sum of electronic and thermal Free Energies -1045.985480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6425 3.5089 2.6881 5.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5710 -111.9250 -120.8742 15.2506 -17.5782 0.3476

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