GENERAL INFO

Title: 000224567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2
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: -590.936855890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5721 3.3541 -0.0027 4.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8225 -85.2282 -79.0744 0.9392 0.0029 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -590.936870629 Eh
Zero-point correction 0.168341 Eh
Thermal correction to Energy 0.178690 Eh
Thermal correction to Enthalpy 0.179634 Eh
Thermal correction to Gibbs Free Energy 0.132726 Eh
Sum of electronic and zero-point Energies -590.768530 Eh
Sum of electronic and thermal Energies -590.758180 Eh
Sum of electronic and thermal Enthalpies -590.757236 Eh
Sum of electronic and thermal Free Energies -590.804144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6775 -3.2382 -0.0006 4.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5713 -85.3204 -79.0745 -0.5738 0.0014 0.0017

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