GENERAL INFO

Title: 000101114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81021
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: -781.673863683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1480 0.3861 1.2635 1.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0787 -95.3773 -96.1838 -9.2354 -2.7026 -4.1619

JOB |

Energies

Energy Value Units
SCF Done: -781.673874447 Eh
Zero-point correction 0.225767 Eh
Thermal correction to Energy 0.241552 Eh
Thermal correction to Enthalpy 0.242497 Eh
Thermal correction to Gibbs Free Energy 0.180808 Eh
Sum of electronic and zero-point Energies -781.448108 Eh
Sum of electronic and thermal Energies -781.432322 Eh
Sum of electronic and thermal Enthalpies -781.431378 Eh
Sum of electronic and thermal Free Energies -781.493066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1287 -1.0170 0.8692 1.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6565 -92.8292 -98.8764 -0.7783 -9.5734 2.9845

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