GENERAL INFO

Title: 000224366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2
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: -479.134826578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1105 -0.5900 -0.0432 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2606 -55.9272 -63.8638 6.8211 0.9390 0.3920

JOB |

Energies

Energy Value Units
SCF Done: -479.134832668 Eh
Zero-point correction 0.196164 Eh
Thermal correction to Energy 0.206909 Eh
Thermal correction to Enthalpy 0.207853 Eh
Thermal correction to Gibbs Free Energy 0.158827 Eh
Sum of electronic and zero-point Energies -478.938668 Eh
Sum of electronic and thermal Energies -478.927924 Eh
Sum of electronic and thermal Enthalpies -478.926979 Eh
Sum of electronic and thermal Free Energies -478.976006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1218 -0.5421 -0.0895 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6790 -55.6105 -63.9017 6.6126 1.0200 0.3166

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