GENERAL INFO

Title: 000073826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3
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: -667.266734331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4874 -5.9939 -0.0340 6.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8873 -87.6388 -84.0014 -12.3603 -0.1221 0.3750

JOB |

Energies

Energy Value Units
SCF Done: -667.266731982 Eh
Zero-point correction 0.193898 Eh
Thermal correction to Energy 0.207325 Eh
Thermal correction to Enthalpy 0.208269 Eh
Thermal correction to Gibbs Free Energy 0.151934 Eh
Sum of electronic and zero-point Energies -667.072834 Eh
Sum of electronic and thermal Energies -667.059407 Eh
Sum of electronic and thermal Enthalpies -667.058463 Eh
Sum of electronic and thermal Free Energies -667.114798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6176 5.9821 -0.0045 6.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5868 -87.7882 -84.0059 10.7791 -0.0055 -0.0456

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