GENERAL INFO

Title: 000274120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170109
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: -518.353192913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4025 2.3794 0.7425 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9171 -64.7959 -68.0607 -0.2055 -0.3969 -5.0223

JOB |

Energies

Energy Value Units
SCF Done: -518.353113736 Eh
Zero-point correction 0.223834 Eh
Thermal correction to Energy 0.235030 Eh
Thermal correction to Enthalpy 0.235974 Eh
Thermal correction to Gibbs Free Energy 0.187367 Eh
Sum of electronic and zero-point Energies -518.129280 Eh
Sum of electronic and thermal Energies -518.118084 Eh
Sum of electronic and thermal Enthalpies -518.117139 Eh
Sum of electronic and thermal Free Energies -518.165747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1712 0.4920 1.2985 3.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9878 -62.9950 -70.5121 -1.2186 1.4658 -2.9537

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