GENERAL INFO

Title: 000220239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133615
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: -593.050030323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0681 0.1047 0.0027 0.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6638 -74.0836 -87.2986 -10.6861 0.4384 -0.4633

JOB |

Energies

Energy Value Units
SCF Done: -593.050025879 Eh
Zero-point correction 0.197806 Eh
Thermal correction to Energy 0.209533 Eh
Thermal correction to Enthalpy 0.210477 Eh
Thermal correction to Gibbs Free Energy 0.158485 Eh
Sum of electronic and zero-point Energies -592.852220 Eh
Sum of electronic and thermal Energies -592.840493 Eh
Sum of electronic and thermal Enthalpies -592.839549 Eh
Sum of electronic and thermal Free Energies -592.891541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0662 0.1058 0.0056 0.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3107 -74.4304 -87.3156 -10.4474 -0.0191 -0.0170

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