GENERAL INFO

Title: 000268239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164550
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: -552.877573744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0041 -2.0792 1.1559 3.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4677 -63.2727 -70.6678 -2.9733 0.2099 2.6915

JOB |

Energies

Energy Value Units
SCF Done: -552.877558234 Eh
Zero-point correction 0.163571 Eh
Thermal correction to Energy 0.173514 Eh
Thermal correction to Enthalpy 0.174458 Eh
Thermal correction to Gibbs Free Energy 0.128408 Eh
Sum of electronic and zero-point Energies -552.713988 Eh
Sum of electronic and thermal Energies -552.704044 Eh
Sum of electronic and thermal Enthalpies -552.703100 Eh
Sum of electronic and thermal Free Energies -552.749151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9509 -2.1332 1.1482 3.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0589 -63.3550 -70.6463 -3.3516 -0.0108 2.6209

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