GENERAL INFO

Title: 000241265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147056
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: -518.279714452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2955 2.0639 -2.4813 3.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3117 -66.6296 -60.4644 0.1005 -0.2324 -0.3226

JOB |

Energies

Energy Value Units
SCF Done: -518.279726763 Eh
Zero-point correction 0.219771 Eh
Thermal correction to Energy 0.233328 Eh
Thermal correction to Enthalpy 0.234272 Eh
Thermal correction to Gibbs Free Energy 0.176833 Eh
Sum of electronic and zero-point Energies -518.059956 Eh
Sum of electronic and thermal Energies -518.046399 Eh
Sum of electronic and thermal Enthalpies -518.045455 Eh
Sum of electronic and thermal Free Energies -518.102893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3159 -2.7880 1.6224 3.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2945 -60.1642 -66.7303 0.1417 -0.3627 0.7168

Report data Creative Commons License
This HTML file Creative Commons License