GENERAL INFO

Title: 000095901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64738
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: -517.098800927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0882 0.0961 1.7268 1.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5404 -70.9447 -65.1146 4.2238 -1.1259 -1.4264

JOB |

Energies

Energy Value Units
SCF Done: -517.098771768 Eh
Zero-point correction 0.197526 Eh
Thermal correction to Energy 0.209975 Eh
Thermal correction to Enthalpy 0.210920 Eh
Thermal correction to Gibbs Free Energy 0.155850 Eh
Sum of electronic and zero-point Energies -516.901246 Eh
Sum of electronic and thermal Energies -516.888796 Eh
Sum of electronic and thermal Enthalpies -516.887852 Eh
Sum of electronic and thermal Free Energies -516.942922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1173 -1.1541 1.2858 1.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6937 -70.1283 -65.8635 2.6230 3.7853 -2.4351

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