GENERAL INFO

Title: 000235515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO3
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: -589.940644676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8718 0.7455 -0.5064 1.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9633 -65.5072 -72.7676 9.9282 -1.7891 6.2719

JOB |

Energies

Energy Value Units
SCF Done: -589.940603966 Eh
Zero-point correction 0.159974 Eh
Thermal correction to Energy 0.171389 Eh
Thermal correction to Enthalpy 0.172334 Eh
Thermal correction to Gibbs Free Energy 0.121313 Eh
Sum of electronic and zero-point Energies -589.780630 Eh
Sum of electronic and thermal Energies -589.769215 Eh
Sum of electronic and thermal Enthalpies -589.768270 Eh
Sum of electronic and thermal Free Energies -589.819291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7630 0.5185 -0.8498 1.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5587 -63.7557 -76.8768 5.4603 -4.3127 1.4484

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