GENERAL INFO

Title: 000002337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8870
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: -554.071271533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4190 -2.7304 0.0013 4.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5272 -70.1507 -74.4821 2.2844 0.0032 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.071276850 Eh
Zero-point correction 0.184382 Eh
Thermal correction to Energy 0.196251 Eh
Thermal correction to Enthalpy 0.197195 Eh
Thermal correction to Gibbs Free Energy 0.146054 Eh
Sum of electronic and zero-point Energies -553.886895 Eh
Sum of electronic and thermal Energies -553.875026 Eh
Sum of electronic and thermal Enthalpies -553.874082 Eh
Sum of electronic and thermal Free Energies -553.925223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3851 -2.7723 0.0003 4.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8050 -70.5095 -74.4822 1.8319 0.0016 0.0000

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