GENERAL INFO

Title: 000028423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23095
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: -781.668208154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4378 -2.8730 -2.1089 3.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8672 -95.6806 -95.4421 14.1399 9.5444 -0.3809

JOB |

Energies

Energy Value Units
SCF Done: -781.668175088 Eh
Zero-point correction 0.224795 Eh
Thermal correction to Energy 0.241216 Eh
Thermal correction to Enthalpy 0.242160 Eh
Thermal correction to Gibbs Free Energy 0.178004 Eh
Sum of electronic and zero-point Energies -781.443380 Eh
Sum of electronic and thermal Energies -781.426959 Eh
Sum of electronic and thermal Enthalpies -781.426015 Eh
Sum of electronic and thermal Free Energies -781.490171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5020 3.5555 -0.0130 3.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5653 -95.5216 -95.1744 17.9272 -0.0733 -0.0209

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