GENERAL INFO

Title: 000266535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165830
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: -590.929835359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9410 3.5956 -0.1801 6.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7368 -68.4294 -76.4462 -9.4328 0.4335 0.1654

JOB |

Energies

Energy Value Units
SCF Done: -590.929843568 Eh
Zero-point correction 0.167028 Eh
Thermal correction to Energy 0.178515 Eh
Thermal correction to Enthalpy 0.179460 Eh
Thermal correction to Gibbs Free Energy 0.129875 Eh
Sum of electronic and zero-point Energies -590.762815 Eh
Sum of electronic and thermal Energies -590.751328 Eh
Sum of electronic and thermal Enthalpies -590.750384 Eh
Sum of electronic and thermal Free Energies -590.799968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7398 -3.9123 0.0003 6.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1360 -69.1841 -76.4319 10.2420 0.0025 0.0014

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