GENERAL INFO

Title: 000075899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 1
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: -593.062621824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0499 -1.2133 0.6305 1.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6064 -73.2753 -82.5772 -5.0538 2.8475 3.3570

JOB |

Energies

Energy Value Units
SCF Done: -593.062635608 Eh
Zero-point correction 0.198022 Eh
Thermal correction to Energy 0.209772 Eh
Thermal correction to Enthalpy 0.210716 Eh
Thermal correction to Gibbs Free Energy 0.159221 Eh
Sum of electronic and zero-point Energies -592.864614 Eh
Sum of electronic and thermal Energies -592.852863 Eh
Sum of electronic and thermal Enthalpies -592.851919 Eh
Sum of electronic and thermal Free Energies -592.903415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0611 0.8927 1.0354 1.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5166 -72.2796 -83.7469 -3.6142 -4.4085 0.6900

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