GENERAL INFO

Title: 000151272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94483
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: -479.142510415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6374 -2.5461 -0.2215 2.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8109 -61.2891 -59.0011 1.5894 -0.0952 0.2369

JOB |

Energies

Energy Value Units
SCF Done: -479.142519961 Eh
Zero-point correction 0.197086 Eh
Thermal correction to Energy 0.207282 Eh
Thermal correction to Enthalpy 0.208226 Eh
Thermal correction to Gibbs Free Energy 0.161352 Eh
Sum of electronic and zero-point Energies -478.945434 Eh
Sum of electronic and thermal Energies -478.935238 Eh
Sum of electronic and thermal Enthalpies -478.934294 Eh
Sum of electronic and thermal Free Energies -478.981168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6353 2.5375 -0.3102 2.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8350 -61.4214 -58.9963 1.6405 0.0810 -0.0673

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