GENERAL INFO

Title: 000256849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162258
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: -552.865001785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3055 -3.5030 0.0040 4.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7429 -59.5927 -72.2910 -13.9573 0.0321 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -552.865007092 Eh
Zero-point correction 0.160885 Eh
Thermal correction to Energy 0.171323 Eh
Thermal correction to Enthalpy 0.172267 Eh
Thermal correction to Gibbs Free Energy 0.124095 Eh
Sum of electronic and zero-point Energies -552.704122 Eh
Sum of electronic and thermal Energies -552.693684 Eh
Sum of electronic and thermal Enthalpies -552.692740 Eh
Sum of electronic and thermal Free Energies -552.740912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3726 -3.4384 0.0004 4.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7852 -60.4110 -72.2911 14.0957 -0.0010 0.0001

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