GENERAL INFO

Title: 000299208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188243
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: -555.186188098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3933 -0.1959 5.1469 5.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5675 -70.0523 -72.4696 0.3334 -8.9811 1.6672

JOB |

Energies

Energy Value Units
SCF Done: -555.186162805 Eh
Zero-point correction 0.206700 Eh
Thermal correction to Energy 0.218204 Eh
Thermal correction to Enthalpy 0.219148 Eh
Thermal correction to Gibbs Free Energy 0.168177 Eh
Sum of electronic and zero-point Energies -554.979463 Eh
Sum of electronic and thermal Energies -554.967959 Eh
Sum of electronic and thermal Enthalpies -554.967015 Eh
Sum of electronic and thermal Free Energies -555.017986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4851 0.0515 5.1067 5.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0061 -70.0596 -71.8832 0.0825 9.1528 -0.1648

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