GENERAL INFO

Title: 000089125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56002
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: -591.071871203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7295 -1.1079 0.4991 2.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5804 -71.3991 -78.1002 1.2128 10.2560 12.1366

JOB |

Energies

Energy Value Units
SCF Done: -591.071853949 Eh
Zero-point correction 0.178392 Eh
Thermal correction to Energy 0.192040 Eh
Thermal correction to Enthalpy 0.192984 Eh
Thermal correction to Gibbs Free Energy 0.135050 Eh
Sum of electronic and zero-point Energies -590.893462 Eh
Sum of electronic and thermal Energies -590.879814 Eh
Sum of electronic and thermal Enthalpies -590.878870 Eh
Sum of electronic and thermal Free Energies -590.936804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8277 -1.0451 0.1864 2.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0050 -75.6130 -72.2863 -3.1150 12.0810 11.4823

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