GENERAL INFO

Title: 000162535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101309
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: -781.634713645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9269 2.9692 0.2770 4.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7310 -94.6995 -94.8965 -14.5163 -6.2798 4.5517

JOB |

Energies

Energy Value Units
SCF Done: -781.634704105 Eh
Zero-point correction 0.227276 Eh
Thermal correction to Energy 0.242190 Eh
Thermal correction to Enthalpy 0.243134 Eh
Thermal correction to Gibbs Free Energy 0.183877 Eh
Sum of electronic and zero-point Energies -781.407428 Eh
Sum of electronic and thermal Energies -781.392514 Eh
Sum of electronic and thermal Enthalpies -781.391570 Eh
Sum of electronic and thermal Free Energies -781.450827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8595 -3.0434 -0.1443 4.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8075 -94.9004 -95.1524 14.5130 5.7567 4.5673

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