GENERAL INFO

Title: 000045694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31658
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: -591.127486265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1870 -1.4483 0.0016 1.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3650 -72.1126 -72.8588 1.0201 0.0024 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -591.127486491 Eh
Zero-point correction 0.182069 Eh
Thermal correction to Energy 0.194364 Eh
Thermal correction to Enthalpy 0.195308 Eh
Thermal correction to Gibbs Free Energy 0.142107 Eh
Sum of electronic and zero-point Energies -590.945417 Eh
Sum of electronic and thermal Energies -590.933123 Eh
Sum of electronic and thermal Enthalpies -590.932178 Eh
Sum of electronic and thermal Free Energies -590.985380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1883 -1.4472 0.0001 1.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8232 -72.1405 -72.8588 -0.7118 -0.0033 -0.0004

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