GENERAL INFO

Title: 000293577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2
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: -514.715007602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9885 -1.4983 0.0533 4.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7285 -56.6721 -68.3364 12.5526 0.2535 0.6296

JOB |

Energies

Energy Value Units
SCF Done: -514.715006713 Eh
Zero-point correction 0.153730 Eh
Thermal correction to Energy 0.164157 Eh
Thermal correction to Enthalpy 0.165101 Eh
Thermal correction to Gibbs Free Energy 0.117692 Eh
Sum of electronic and zero-point Energies -514.561276 Eh
Sum of electronic and thermal Energies -514.550850 Eh
Sum of electronic and thermal Enthalpies -514.549906 Eh
Sum of electronic and thermal Free Energies -514.597315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9746 -1.5356 0.0082 4.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6393 -56.9583 -68.3549 12.7276 -0.0211 -0.0084

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