GENERAL INFO

Title: 000285865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178948
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: -593.098690879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6913 -2.2633 -0.1161 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6070 -76.2382 -84.5193 -12.2845 -0.6787 0.7308

JOB |

Energies

Energy Value Units
SCF Done: -593.098676958 Eh
Zero-point correction 0.200798 Eh
Thermal correction to Energy 0.211430 Eh
Thermal correction to Enthalpy 0.212375 Eh
Thermal correction to Gibbs Free Energy 0.164606 Eh
Sum of electronic and zero-point Energies -592.897879 Eh
Sum of electronic and thermal Energies -592.887247 Eh
Sum of electronic and thermal Enthalpies -592.886302 Eh
Sum of electronic and thermal Free Energies -592.934071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6401 2.3010 -0.1092 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8040 -76.8897 -84.5216 -12.2317 0.6516 -0.7067

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