GENERAL INFO

Title: 000224664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO
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: -515.766300643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1295 -1.3092 0.0000 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5185 -70.2688 -73.9845 -10.9656 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -515.766306689 Eh
Zero-point correction 0.163738 Eh
Thermal correction to Energy 0.173463 Eh
Thermal correction to Enthalpy 0.174407 Eh
Thermal correction to Gibbs Free Energy 0.129148 Eh
Sum of electronic and zero-point Energies -515.602569 Eh
Sum of electronic and thermal Energies -515.592844 Eh
Sum of electronic and thermal Enthalpies -515.591899 Eh
Sum of electronic and thermal Free Energies -515.637158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0918 1.3409 0.0000 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9855 -71.0644 -73.9847 10.5924 0.0001 0.0000

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