GENERAL INFO

Title: 000239868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153640
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: -518.367238037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8969 1.9099 -0.7766 2.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8095 -69.7347 -68.4231 3.1943 3.6203 1.9159

JOB |

Energies

Energy Value Units
SCF Done: -518.367208342 Eh
Zero-point correction 0.220991 Eh
Thermal correction to Energy 0.232898 Eh
Thermal correction to Enthalpy 0.233842 Eh
Thermal correction to Gibbs Free Energy 0.183626 Eh
Sum of electronic and zero-point Energies -518.146218 Eh
Sum of electronic and thermal Energies -518.134310 Eh
Sum of electronic and thermal Enthalpies -518.133366 Eh
Sum of electronic and thermal Free Energies -518.183582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 -1.9839 0.6998 2.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2687 -69.3998 -68.2519 -3.5761 -3.7177 2.1208

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