GENERAL INFO

Title: 000260722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159308
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: -555.127779428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1897 -2.2053 -1.1047 4.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8558 -69.7679 -73.2029 -6.4001 0.6926 -0.5108

JOB |

Energies

Energy Value Units
SCF Done: -555.127730049 Eh
Zero-point correction 0.206546 Eh
Thermal correction to Energy 0.217400 Eh
Thermal correction to Enthalpy 0.218344 Eh
Thermal correction to Gibbs Free Energy 0.169993 Eh
Sum of electronic and zero-point Energies -554.921184 Eh
Sum of electronic and thermal Energies -554.910330 Eh
Sum of electronic and thermal Enthalpies -554.909386 Eh
Sum of electronic and thermal Free Energies -554.957738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1364 2.2837 -1.0980 4.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8122 -70.3632 -73.2748 -6.6531 -0.6099 0.0560

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