GENERAL INFO

Title: 000234839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO
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: -593.046171647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 1.2228 -1.0774 2.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4741 -91.3261 -77.4348 8.4603 -2.7580 -3.2652

JOB |

Energies

Energy Value Units
SCF Done: -593.046147973 Eh
Zero-point correction 0.197804 Eh
Thermal correction to Energy 0.209480 Eh
Thermal correction to Enthalpy 0.210424 Eh
Thermal correction to Gibbs Free Energy 0.158691 Eh
Sum of electronic and zero-point Energies -592.848344 Eh
Sum of electronic and thermal Energies -592.836668 Eh
Sum of electronic and thermal Enthalpies -592.835724 Eh
Sum of electronic and thermal Free Energies -592.887457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4365 0.6028 1.5614 2.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2486 -91.1184 -77.7655 -6.7264 -5.8646 -3.7035

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