GENERAL INFO

Title: 000081679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 8
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: -1120.20156123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7891 -0.5767 -2.4994 8.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5568 -122.7708 -119.4004 4.8064 6.5719 1.3349

JOB |

Energies

Energy Value Units
SCF Done: -1120.20157640 Eh
Zero-point correction 0.246395 Eh
Thermal correction to Energy 0.267365 Eh
Thermal correction to Enthalpy 0.268309 Eh
Thermal correction to Gibbs Free Energy 0.194165 Eh
Sum of electronic and zero-point Energies -1119.955181 Eh
Sum of electronic and thermal Energies -1119.934212 Eh
Sum of electronic and thermal Enthalpies -1119.933268 Eh
Sum of electronic and thermal Free Energies -1120.007411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8636 0.7267 2.2095 8.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9638 -122.6134 -120.0824 -4.4580 -6.5247 1.2306

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