GENERAL INFO

Title: 000220055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128426
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: -590.887866726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 2.4311 -0.2260 2.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3565 -80.5956 -80.4996 -4.8295 1.4949 9.3687

JOB |

Energies

Energy Value Units
SCF Done: -590.887851294 Eh
Zero-point correction 0.166120 Eh
Thermal correction to Energy 0.178078 Eh
Thermal correction to Enthalpy 0.179022 Eh
Thermal correction to Gibbs Free Energy 0.124609 Eh
Sum of electronic and zero-point Energies -590.721731 Eh
Sum of electronic and thermal Energies -590.709773 Eh
Sum of electronic and thermal Enthalpies -590.708829 Eh
Sum of electronic and thermal Free Energies -590.763242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1282 -2.4118 -0.5149 2.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5953 -87.2669 -75.2662 2.9472 0.0908 7.3273

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