GENERAL INFO

Title: 000097872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 2
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: -630.084816508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1341 -1.5651 -1.7142 8.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7559 -70.8071 -85.2010 7.3879 2.5497 -1.9879

JOB |

Energies

Energy Value Units
SCF Done: -630.084805755 Eh
Zero-point correction 0.192396 Eh
Thermal correction to Energy 0.206500 Eh
Thermal correction to Enthalpy 0.207444 Eh
Thermal correction to Gibbs Free Energy 0.150898 Eh
Sum of electronic and zero-point Energies -629.892410 Eh
Sum of electronic and thermal Energies -629.878306 Eh
Sum of electronic and thermal Enthalpies -629.877362 Eh
Sum of electronic and thermal Free Energies -629.933908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1082 -2.0174 1.3169 8.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1137 -69.9696 -85.6339 -5.2657 3.1989 2.1360

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