GENERAL INFO

Title: 000244078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147216
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: -593.071986630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 -4.1230 0.8629 4.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4622 -82.8233 -80.7850 -3.4624 2.5754 6.2603

JOB |

Energies

Energy Value Units
SCF Done: -593.071991592 Eh
Zero-point correction 0.198974 Eh
Thermal correction to Energy 0.210254 Eh
Thermal correction to Enthalpy 0.211198 Eh
Thermal correction to Gibbs Free Energy 0.160014 Eh
Sum of electronic and zero-point Energies -592.873018 Eh
Sum of electronic and thermal Energies -592.861738 Eh
Sum of electronic and thermal Enthalpies -592.860794 Eh
Sum of electronic and thermal Free Energies -592.911978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5620 -4.1207 -0.7237 4.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9827 -82.7119 -80.2990 4.1793 2.8416 -5.8044

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