GENERAL INFO

Title: 000002230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338
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: -517.155405912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4928 -1.5981 0.7635 2.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6944 -64.1741 -67.5282 -8.6637 -1.6039 0.0333

JOB |

Energies

Energy Value Units
SCF Done: -517.155395335 Eh
Zero-point correction 0.199808 Eh
Thermal correction to Energy 0.211463 Eh
Thermal correction to Enthalpy 0.212408 Eh
Thermal correction to Gibbs Free Energy 0.162161 Eh
Sum of electronic and zero-point Energies -516.955587 Eh
Sum of electronic and thermal Energies -516.943932 Eh
Sum of electronic and thermal Enthalpies -516.942988 Eh
Sum of electronic and thermal Free Energies -516.993234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4564 -1.5836 0.8590 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4366 -64.6661 -67.6265 -8.7286 -1.1773 0.1360

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