GENERAL INFO

Title: 000093399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1045.02315856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4803 -2.3940 -2.3198 4.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3801 -107.5214 -119.8239 20.3154 4.1194 -2.3950

JOB |

Energies

Energy Value Units
SCF Done: -1045.02315643 Eh
Zero-point correction 0.239676 Eh
Thermal correction to Energy 0.260353 Eh
Thermal correction to Enthalpy 0.261297 Eh
Thermal correction to Gibbs Free Energy 0.187157 Eh
Sum of electronic and zero-point Energies -1044.783481 Eh
Sum of electronic and thermal Energies -1044.762803 Eh
Sum of electronic and thermal Enthalpies -1044.761859 Eh
Sum of electronic and thermal Free Energies -1044.835999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4764 -2.2042 -2.5048 4.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5016 -104.8822 -120.6734 19.7469 4.9015 -2.5527

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