GENERAL INFO

Title: 000229579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.387504019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1760 -1.0104 0.5736 1.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1538 -64.6880 -71.5575 2.4269 -3.9787 0.5293

JOB |

Energies

Energy Value Units
SCF Done: -518.387472524 Eh
Zero-point correction 0.224108 Eh
Thermal correction to Energy 0.236291 Eh
Thermal correction to Enthalpy 0.237235 Eh
Thermal correction to Gibbs Free Energy 0.183529 Eh
Sum of electronic and zero-point Energies -518.163364 Eh
Sum of electronic and thermal Energies -518.151182 Eh
Sum of electronic and thermal Enthalpies -518.150238 Eh
Sum of electronic and thermal Free Energies -518.203943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2108 0.9471 -0.6627 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4019 -64.5677 -71.4281 -2.0109 4.2880 -0.2671

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