GENERAL INFO

Title: 000151437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1006.96416878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2205 -2.7259 -0.5461 5.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2073 -100.1362 -116.4133 -1.7077 1.9029 -9.5179

JOB |

Energies

Energy Value Units
SCF Done: -1006.96413344 Eh
Zero-point correction 0.237422 Eh
Thermal correction to Energy 0.255511 Eh
Thermal correction to Enthalpy 0.256455 Eh
Thermal correction to Gibbs Free Energy 0.190147 Eh
Sum of electronic and zero-point Energies -1006.726711 Eh
Sum of electronic and thermal Energies -1006.708622 Eh
Sum of electronic and thermal Enthalpies -1006.707678 Eh
Sum of electronic and thermal Free Energies -1006.773987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9658 -2.9507 1.2665 5.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1384 -115.3501 -101.3553 3.2567 0.8485 -10.6112

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