GENERAL INFO

Title: 000152021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99046
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: -591.126406648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1144 0.2422 -2.8920 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6342 -65.5051 -75.0930 -2.4020 3.1557 0.9816

JOB |

Energies

Energy Value Units
SCF Done: -591.126398512 Eh
Zero-point correction 0.182348 Eh
Thermal correction to Energy 0.193759 Eh
Thermal correction to Enthalpy 0.194703 Eh
Thermal correction to Gibbs Free Energy 0.142676 Eh
Sum of electronic and zero-point Energies -590.944051 Eh
Sum of electronic and thermal Energies -590.932639 Eh
Sum of electronic and thermal Enthalpies -590.931695 Eh
Sum of electronic and thermal Free Energies -590.983722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1664 -0.4894 -2.8580 2.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7082 -65.6315 -74.4390 -1.5046 3.6601 -1.3889

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