GENERAL INFO

Title: 000134408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74463
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: -667.260404710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2669 0.2338 -1.2777 1.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5586 -75.7114 -86.3538 1.3542 -6.2347 -4.8776

JOB |

Energies

Energy Value Units
SCF Done: -667.260447432 Eh
Zero-point correction 0.192719 Eh
Thermal correction to Energy 0.206589 Eh
Thermal correction to Enthalpy 0.207533 Eh
Thermal correction to Gibbs Free Energy 0.151213 Eh
Sum of electronic and zero-point Energies -667.067728 Eh
Sum of electronic and thermal Energies -667.053858 Eh
Sum of electronic and thermal Enthalpies -667.052914 Eh
Sum of electronic and thermal Free Energies -667.109235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2892 -0.3428 -1.2303 1.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5404 -73.8621 -87.5135 3.6286 5.0238 3.2415

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