GENERAL INFO

Title: 000277715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO2
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: -552.845380145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3184 -2.6213 -0.4087 5.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4949 -62.4550 -72.5144 18.1668 2.0871 -0.0625

JOB |

Energies

Energy Value Units
SCF Done: -552.845389532 Eh
Zero-point correction 0.163038 Eh
Thermal correction to Energy 0.173340 Eh
Thermal correction to Enthalpy 0.174284 Eh
Thermal correction to Gibbs Free Energy 0.124809 Eh
Sum of electronic and zero-point Energies -552.682351 Eh
Sum of electronic and thermal Energies -552.672050 Eh
Sum of electronic and thermal Enthalpies -552.671106 Eh
Sum of electronic and thermal Free Energies -552.720581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2131 -2.8536 0.0056 5.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6224 -63.9957 -72.3983 -18.6307 -0.0436 0.0250

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