GENERAL INFO

Title: 000257949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161385
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: -515.697553532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7505 0.8076 0.4874 5.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5895 -61.2359 -74.2690 -6.7911 1.1974 0.9477

JOB |

Energies

Energy Value Units
SCF Done: -515.697532422 Eh
Zero-point correction 0.160440 Eh
Thermal correction to Energy 0.170915 Eh
Thermal correction to Enthalpy 0.171859 Eh
Thermal correction to Gibbs Free Energy 0.123477 Eh
Sum of electronic and zero-point Energies -515.537093 Eh
Sum of electronic and thermal Energies -515.526617 Eh
Sum of electronic and thermal Enthalpies -515.525673 Eh
Sum of electronic and thermal Free Energies -515.574055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7853 -0.7002 0.0022 5.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9787 -61.4873 -74.2013 -7.3283 0.0044 0.0052

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