GENERAL INFO

Title: 000236629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.670944992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2975 -3.4658 1.6015 4.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6153 -90.2639 -93.9914 10.3145 -4.9737 -2.8029

JOB |

Energies

Energy Value Units
SCF Done: -781.670954543 Eh
Zero-point correction 0.225099 Eh
Thermal correction to Energy 0.240508 Eh
Thermal correction to Enthalpy 0.241452 Eh
Thermal correction to Gibbs Free Energy 0.179687 Eh
Sum of electronic and zero-point Energies -781.445855 Eh
Sum of electronic and thermal Energies -781.430447 Eh
Sum of electronic and thermal Enthalpies -781.429503 Eh
Sum of electronic and thermal Free Energies -781.491268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0870 -3.9368 0.0080 4.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1422 -89.5776 -95.4795 12.1007 0.0178 0.0753

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