GENERAL INFO

Title: 000094414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61773
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: -591.104712089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7850 -4.7065 -1.9785 8.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8928 -60.3133 -71.6176 1.2280 -1.0991 -1.7284

JOB |

Energies

Energy Value Units
SCF Done: -591.104720331 Eh
Zero-point correction 0.181625 Eh
Thermal correction to Energy 0.193937 Eh
Thermal correction to Enthalpy 0.194881 Eh
Thermal correction to Gibbs Free Energy 0.142956 Eh
Sum of electronic and zero-point Energies -590.923095 Eh
Sum of electronic and thermal Energies -590.910784 Eh
Sum of electronic and thermal Enthalpies -590.909839 Eh
Sum of electronic and thermal Free Energies -590.961764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6500 4.9533 1.8287 8.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0299 -61.1786 -71.3740 -2.9509 1.0421 -2.1597

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