GENERAL INFO

Title: 000287155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185056
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: -518.387544066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3061 -1.1096 0.3832 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3019 -67.6798 -68.6354 3.9732 1.5719 1.0310

JOB |

Energies

Energy Value Units
SCF Done: -518.387536278 Eh
Zero-point correction 0.220933 Eh
Thermal correction to Energy 0.234788 Eh
Thermal correction to Enthalpy 0.235732 Eh
Thermal correction to Gibbs Free Energy 0.179311 Eh
Sum of electronic and zero-point Energies -518.166604 Eh
Sum of electronic and thermal Energies -518.152748 Eh
Sum of electronic and thermal Enthalpies -518.151804 Eh
Sum of electronic and thermal Free Energies -518.208226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3195 -1.0400 0.4235 4.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0979 -67.6639 -68.8626 4.7229 0.9254 0.6000

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