GENERAL INFO

Title: 000105744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86643
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: -781.590398519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6759 -1.8163 1.1358 2.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5791 -92.6021 -95.4005 -4.7862 2.3119 0.9409

JOB |

Energies

Energy Value Units
SCF Done: -781.590456928 Eh
Zero-point correction 0.223466 Eh
Thermal correction to Energy 0.239362 Eh
Thermal correction to Enthalpy 0.240307 Eh
Thermal correction to Gibbs Free Energy 0.179115 Eh
Sum of electronic and zero-point Energies -781.366991 Eh
Sum of electronic and thermal Energies -781.351095 Eh
Sum of electronic and thermal Enthalpies -781.350150 Eh
Sum of electronic and thermal Free Energies -781.411342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6876 1.9858 0.7931 2.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6820 -92.7383 -95.2717 -4.8251 -2.9981 -1.6294

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