GENERAL INFO

Title: 000276129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO2
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: -555.260066993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1078 -7.0812 0.2651 7.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8038 -84.3269 -71.1929 0.1742 -2.5855 0.4382

JOB |

Energies

Energy Value Units
SCF Done: -555.260064946 Eh
Zero-point correction 0.209501 Eh
Thermal correction to Energy 0.220075 Eh
Thermal correction to Enthalpy 0.221020 Eh
Thermal correction to Gibbs Free Energy 0.173109 Eh
Sum of electronic and zero-point Energies -555.050564 Eh
Sum of electronic and thermal Energies -555.039989 Eh
Sum of electronic and thermal Enthalpies -555.039045 Eh
Sum of electronic and thermal Free Energies -555.086956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0367 -7.0869 0.0081 7.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1733 -85.4513 -70.8056 0.0491 -3.1012 -0.2043

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