GENERAL INFO

Title: 000224394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131078
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: -555.221600719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6470 2.1210 -2.8154 3.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3367 -75.2190 -68.6744 -1.8383 7.3651 -2.9186

JOB |

Energies

Energy Value Units
SCF Done: -555.221591402 Eh
Zero-point correction 0.208182 Eh
Thermal correction to Energy 0.219667 Eh
Thermal correction to Enthalpy 0.220612 Eh
Thermal correction to Gibbs Free Energy 0.170781 Eh
Sum of electronic and zero-point Energies -555.013410 Eh
Sum of electronic and thermal Energies -555.001924 Eh
Sum of electronic and thermal Enthalpies -555.000980 Eh
Sum of electronic and thermal Free Energies -555.050811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0815 3.1638 -0.8914 3.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0639 -68.2084 -74.0769 -4.7978 3.8291 -4.4900

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