GENERAL INFO

Title: 000145673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -440.207472822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3600 -0.8447 -0.0944 9.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1626 -42.0869 -44.2150 -3.9897 -0.2140 -0.2291

JOB |

Energies

Energy Value Units
SCF Done: -440.207468608 Eh
Zero-point correction 0.181205 Eh
Thermal correction to Energy 0.190414 Eh
Thermal correction to Enthalpy 0.191358 Eh
Thermal correction to Gibbs Free Energy 0.147538 Eh
Sum of electronic and zero-point Energies -440.026263 Eh
Sum of electronic and thermal Energies -440.017055 Eh
Sum of electronic and thermal Enthalpies -440.016111 Eh
Sum of electronic and thermal Free Energies -440.059930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8575 1.2319 -0.2585 8.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4634 -42.4844 -44.2433 -4.5383 0.5091 0.1482

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