GENERAL INFO

Title: 000276762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO3
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: -551.864349428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4279 0.6733 -4.5313 4.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8851 -63.5396 -74.2586 3.8807 2.7697 0.9159

JOB |

Energies

Energy Value Units
SCF Done: -551.864363910 Eh
Zero-point correction 0.151970 Eh
Thermal correction to Energy 0.163845 Eh
Thermal correction to Enthalpy 0.164789 Eh
Thermal correction to Gibbs Free Energy 0.112022 Eh
Sum of electronic and zero-point Energies -551.712394 Eh
Sum of electronic and thermal Energies -551.700519 Eh
Sum of electronic and thermal Enthalpies -551.699575 Eh
Sum of electronic and thermal Free Energies -551.752341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3427 -4.4092 1.3349 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2676 -72.1730 -63.7017 -2.8156 -3.6285 2.4263

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