GENERAL INFO

Title: 000296722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189521
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: -518.351281959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0737 0.4194 0.3115 0.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1293 -73.6388 -65.6921 -3.4145 -1.0976 -0.5229

JOB |

Energies

Energy Value Units
SCF Done: -518.351229907 Eh
Zero-point correction 0.220448 Eh
Thermal correction to Energy 0.233133 Eh
Thermal correction to Enthalpy 0.234077 Eh
Thermal correction to Gibbs Free Energy 0.179279 Eh
Sum of electronic and zero-point Energies -518.130782 Eh
Sum of electronic and thermal Energies -518.118097 Eh
Sum of electronic and thermal Enthalpies -518.117153 Eh
Sum of electronic and thermal Free Energies -518.171951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 -0.5129 -0.1208 0.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5997 -73.2929 -66.5562 2.5198 -0.1224 2.5363

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