GENERAL INFO

Title: 000143333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.007227635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9263 -2.0306 0.4887 2.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4276 -72.4548 -69.6255 8.7677 -1.2005 0.6672

JOB |

Energies

Energy Value Units
SCF Done: -554.007218873 Eh
Zero-point correction 0.185125 Eh
Thermal correction to Energy 0.195706 Eh
Thermal correction to Enthalpy 0.196650 Eh
Thermal correction to Gibbs Free Energy 0.148394 Eh
Sum of electronic and zero-point Energies -553.822093 Eh
Sum of electronic and thermal Energies -553.811513 Eh
Sum of electronic and thermal Enthalpies -553.810569 Eh
Sum of electronic and thermal Free Energies -553.858825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8735 -2.0697 0.4161 2.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8171 -73.0929 -69.5878 8.3364 -0.9323 0.5930

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