GENERAL INFO

Title: 000243890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147356
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: -590.891830779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5728 5.7728 1.6531 6.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2049 -84.6484 -77.5165 -5.4549 0.1164 -3.3723

JOB |

Energies

Energy Value Units
SCF Done: -590.891798903 Eh
Zero-point correction 0.166084 Eh
Thermal correction to Energy 0.178247 Eh
Thermal correction to Enthalpy 0.179191 Eh
Thermal correction to Gibbs Free Energy 0.126341 Eh
Sum of electronic and zero-point Energies -590.725715 Eh
Sum of electronic and thermal Energies -590.713552 Eh
Sum of electronic and thermal Enthalpies -590.712607 Eh
Sum of electronic and thermal Free Energies -590.765458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2534 -6.0246 0.1632 6.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7954 -87.4280 -76.3352 4.9190 -1.3785 0.2071

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