GENERAL INFO

Title: 000244667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149056
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: -552.813260128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9660 -2.6554 -0.0431 5.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0854 -67.2232 -72.2112 0.4221 0.0163 -0.0288

JOB |

Energies

Energy Value Units
SCF Done: -552.813263156 Eh
Zero-point correction 0.159116 Eh
Thermal correction to Energy 0.171082 Eh
Thermal correction to Enthalpy 0.172027 Eh
Thermal correction to Gibbs Free Energy 0.120840 Eh
Sum of electronic and zero-point Energies -552.654147 Eh
Sum of electronic and thermal Energies -552.642181 Eh
Sum of electronic and thermal Enthalpies -552.641237 Eh
Sum of electronic and thermal Free Energies -552.692423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9279 2.7258 -0.0005 5.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5216 -67.2570 -72.2109 -0.8969 -0.0004 0.0027

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