GENERAL INFO

Title: 000004263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -591.150715107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1532 0.1671 -0.4241 3.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2800 -79.0659 -66.2017 -0.4416 -4.4819 0.9830

JOB |

Energies

Energy Value Units
SCF Done: -591.150705347 Eh
Zero-point correction 0.179230 Eh
Thermal correction to Energy 0.192239 Eh
Thermal correction to Enthalpy 0.193183 Eh
Thermal correction to Gibbs Free Energy 0.140150 Eh
Sum of electronic and zero-point Energies -590.971475 Eh
Sum of electronic and thermal Energies -590.958466 Eh
Sum of electronic and thermal Enthalpies -590.957522 Eh
Sum of electronic and thermal Free Energies -591.010555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1378 0.0711 0.5486 3.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1423 -79.1413 -66.6019 0.0053 -5.0516 -0.2979

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