GENERAL INFO

Title: 000255286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156648
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: -515.731988644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9857 0.4872 2.7100 4.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5479 -75.0705 -71.3619 -5.2735 9.2845 5.3042

JOB |

Energies

Energy Value Units
SCF Done: -515.732008068 Eh
Zero-point correction 0.161653 Eh
Thermal correction to Energy 0.172701 Eh
Thermal correction to Enthalpy 0.173646 Eh
Thermal correction to Gibbs Free Energy 0.123921 Eh
Sum of electronic and zero-point Energies -515.570355 Eh
Sum of electronic and thermal Energies -515.559307 Eh
Sum of electronic and thermal Enthalpies -515.558363 Eh
Sum of electronic and thermal Free Energies -515.608087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6197 -0.2939 -3.0893 4.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8190 -78.0238 -72.5973 4.2909 7.1645 -6.3688

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