GENERAL INFO

Title: 000247452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149980
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: -479.133338213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7151 1.9410 0.3073 4.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0606 -62.9233 -62.4554 -0.4025 0.1654 -0.2891

JOB |

Energies

Energy Value Units
SCF Done: -479.133314079 Eh
Zero-point correction 0.192630 Eh
Thermal correction to Energy 0.204453 Eh
Thermal correction to Enthalpy 0.205398 Eh
Thermal correction to Gibbs Free Energy 0.153859 Eh
Sum of electronic and zero-point Energies -478.940684 Eh
Sum of electronic and thermal Energies -478.928861 Eh
Sum of electronic and thermal Enthalpies -478.927916 Eh
Sum of electronic and thermal Free Energies -478.979455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6421 -2.0976 0.0153 4.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7529 -63.0014 -62.3938 0.5581 -0.0376 0.0199

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