GENERAL INFO

Title: 000132279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 4
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: -781.666069002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7091 2.3737 -1.4030 2.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4787 -88.3767 -95.2212 -8.4984 -3.0245 2.5462

JOB |

Energies

Energy Value Units
SCF Done: -781.666005864 Eh
Zero-point correction 0.225514 Eh
Thermal correction to Energy 0.240808 Eh
Thermal correction to Enthalpy 0.241752 Eh
Thermal correction to Gibbs Free Energy 0.179920 Eh
Sum of electronic and zero-point Energies -781.440492 Eh
Sum of electronic and thermal Energies -781.425198 Eh
Sum of electronic and thermal Enthalpies -781.424254 Eh
Sum of electronic and thermal Free Energies -781.486086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4609 -2.4657 -1.3461 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7496 -89.4850 -94.5316 -8.3343 3.7860 -2.8764

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