GENERAL INFO

Title: 000022443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.286263234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0875 -2.3532 -0.2161 5.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9696 -68.5248 -66.7059 -7.5615 -1.0532 -0.2314

JOB |

Energies

Energy Value Units
SCF Done: -518.286208047 Eh
Zero-point correction 0.219615 Eh
Thermal correction to Energy 0.233115 Eh
Thermal correction to Enthalpy 0.234059 Eh
Thermal correction to Gibbs Free Energy 0.177063 Eh
Sum of electronic and zero-point Energies -518.066593 Eh
Sum of electronic and thermal Energies -518.053093 Eh
Sum of electronic and thermal Enthalpies -518.052149 Eh
Sum of electronic and thermal Free Energies -518.109145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0689 2.2531 0.8346 5.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9032 -68.6116 -66.8469 -7.7960 -2.3906 -0.5741

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