GENERAL INFO

Title: 000281490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175826
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: -515.732116675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4499 -0.0067 0.0983 5.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8822 -61.8842 -72.8910 -0.0358 -0.5101 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -515.732120189 Eh
Zero-point correction 0.162833 Eh
Thermal correction to Energy 0.172820 Eh
Thermal correction to Enthalpy 0.173765 Eh
Thermal correction to Gibbs Free Energy 0.127615 Eh
Sum of electronic and zero-point Energies -515.569287 Eh
Sum of electronic and thermal Energies -515.559300 Eh
Sum of electronic and thermal Enthalpies -515.558356 Eh
Sum of electronic and thermal Free Energies -515.604505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4467 0.0001 0.2136 5.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9207 -61.8839 -72.8984 -0.0023 0.0892 0.0043

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