GENERAL INFO

Title: 000279581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175305
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: -555.286546412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1083 1.6492 0.2134 2.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7088 -73.0856 -69.9560 7.0535 3.0142 -1.4702

JOB |

Energies

Energy Value Units
SCF Done: -555.286414062 Eh
Zero-point correction 0.209644 Eh
Thermal correction to Energy 0.219324 Eh
Thermal correction to Enthalpy 0.220268 Eh
Thermal correction to Gibbs Free Energy 0.175106 Eh
Sum of electronic and zero-point Energies -555.076771 Eh
Sum of electronic and thermal Energies -555.067090 Eh
Sum of electronic and thermal Enthalpies -555.066146 Eh
Sum of electronic and thermal Free Energies -555.111308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1325 -1.6318 -0.0133 2.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9211 -73.7481 -69.3528 7.5950 -0.0518 0.0419

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