GENERAL INFO

Title: 000251893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154678
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: -518.358136662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8939 -3.4364 1.8073 3.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8818 -72.2801 -68.8718 3.0059 -5.7227 3.2088

JOB |

Energies

Energy Value Units
SCF Done: -518.358117697 Eh
Zero-point correction 0.227201 Eh
Thermal correction to Energy 0.237266 Eh
Thermal correction to Enthalpy 0.238210 Eh
Thermal correction to Gibbs Free Energy 0.192341 Eh
Sum of electronic and zero-point Energies -518.130916 Eh
Sum of electronic and thermal Energies -518.120852 Eh
Sum of electronic and thermal Enthalpies -518.119908 Eh
Sum of electronic and thermal Free Energies -518.165776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6031 -3.3876 1.3522 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6853 -70.4275 -67.8917 5.9018 -5.5633 1.2298

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