GENERAL INFO

Title: 000285038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179427
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: -552.747372243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9122 -3.6239 -1.3835 4.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6208 -67.3730 -73.8333 -8.5039 -4.7747 -2.5330

JOB |

Energies

Energy Value Units
SCF Done: -552.747360418 Eh
Zero-point correction 0.159965 Eh
Thermal correction to Energy 0.170978 Eh
Thermal correction to Enthalpy 0.171922 Eh
Thermal correction to Gibbs Free Energy 0.121855 Eh
Sum of electronic and zero-point Energies -552.587396 Eh
Sum of electronic and thermal Energies -552.576383 Eh
Sum of electronic and thermal Enthalpies -552.575439 Eh
Sum of electronic and thermal Free Energies -552.625505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8621 -3.7149 -1.1981 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0958 -67.8135 -73.1455 -8.1198 -4.7230 -2.2418

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