GENERAL INFO

Title: 000171560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 2
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: -479.144442257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5628 -2.2412 0.3729 2.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9760 -64.3235 -56.4606 -2.6546 0.0733 3.7699

JOB |

Energies

Energy Value Units
SCF Done: -479.144462165 Eh
Zero-point correction 0.197181 Eh
Thermal correction to Energy 0.207266 Eh
Thermal correction to Enthalpy 0.208210 Eh
Thermal correction to Gibbs Free Energy 0.161605 Eh
Sum of electronic and zero-point Energies -478.947281 Eh
Sum of electronic and thermal Energies -478.937196 Eh
Sum of electronic and thermal Enthalpies -478.936252 Eh
Sum of electronic and thermal Free Energies -478.982857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5862 2.2348 0.3750 2.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0073 -64.3963 -56.4483 -2.6596 -0.0786 -3.7179

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