GENERAL INFO

Title: 000274435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3
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: -591.042471295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8098 -1.4566 1.8631 2.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9817 -61.9209 -75.2656 0.9222 3.9052 4.4264

JOB |

Energies

Energy Value Units
SCF Done: -591.042551161 Eh
Zero-point correction 0.181443 Eh
Thermal correction to Energy 0.193061 Eh
Thermal correction to Enthalpy 0.194006 Eh
Thermal correction to Gibbs Free Energy 0.142805 Eh
Sum of electronic and zero-point Energies -590.861108 Eh
Sum of electronic and thermal Energies -590.849490 Eh
Sum of electronic and thermal Enthalpies -590.848546 Eh
Sum of electronic and thermal Free Energies -590.899746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6041 -1.1923 -2.1122 2.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2752 -61.1006 -75.9560 -1.7787 4.3188 -1.8422

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