GENERAL INFO

Title: 000201077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -517.225074020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7143 -2.6494 -0.9625 3.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6637 -71.5075 -64.2044 6.0715 -1.0446 -0.6660

JOB |

Energies

Energy Value Units
SCF Done: -517.225049685 Eh
Zero-point correction 0.201251 Eh
Thermal correction to Energy 0.212682 Eh
Thermal correction to Enthalpy 0.213626 Eh
Thermal correction to Gibbs Free Energy 0.163777 Eh
Sum of electronic and zero-point Energies -517.023799 Eh
Sum of electronic and thermal Energies -517.012368 Eh
Sum of electronic and thermal Enthalpies -517.011423 Eh
Sum of electronic and thermal Free Energies -517.061272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8571 -2.4890 0.9776 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4206 -72.4304 -64.2158 -6.0586 -1.2384 0.6017

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