GENERAL INFO

Title: 000191874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -780.840414025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4324 2.7566 1.4945 3.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9350 -74.0472 -90.3362 14.7464 -6.3280 -0.3329

JOB |

Energies

Energy Value Units
SCF Done: -780.840399534 Eh
Zero-point correction 0.217704 Eh
Thermal correction to Energy 0.231988 Eh
Thermal correction to Enthalpy 0.232932 Eh
Thermal correction to Gibbs Free Energy 0.175794 Eh
Sum of electronic and zero-point Energies -780.622696 Eh
Sum of electronic and thermal Energies -780.608412 Eh
Sum of electronic and thermal Enthalpies -780.607468 Eh
Sum of electronic and thermal Free Energies -780.664605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1886 2.2706 1.8047 3.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7183 -73.8988 -90.1301 16.5542 -4.3101 1.6898

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