GENERAL INFO

Title: 000090911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60374
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: -517.174559446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8833 0.0161 -0.9865 1.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5176 -62.6383 -70.7416 -1.8712 3.5975 2.3369

JOB |

Energies

Energy Value Units
SCF Done: -517.174559323 Eh
Zero-point correction 0.201340 Eh
Thermal correction to Energy 0.212666 Eh
Thermal correction to Enthalpy 0.213610 Eh
Thermal correction to Gibbs Free Energy 0.163263 Eh
Sum of electronic and zero-point Energies -516.973220 Eh
Sum of electronic and thermal Energies -516.961894 Eh
Sum of electronic and thermal Enthalpies -516.960950 Eh
Sum of electronic and thermal Free Energies -517.011296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8872 -0.0097 -0.9830 1.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6091 -62.5223 -70.8856 -1.7830 3.5368 2.1144

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