GENERAL INFO

Title: 000238499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145455
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: -518.342285331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0709 -2.5587 0.3888 2.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2511 -65.1729 -67.0000 12.6709 1.0325 0.7665

JOB |

Energies

Energy Value Units
SCF Done: -518.342274019 Eh
Zero-point correction 0.222828 Eh
Thermal correction to Energy 0.234748 Eh
Thermal correction to Enthalpy 0.235692 Eh
Thermal correction to Gibbs Free Energy 0.183711 Eh
Sum of electronic and zero-point Energies -518.119446 Eh
Sum of electronic and thermal Energies -518.107526 Eh
Sum of electronic and thermal Enthalpies -518.106582 Eh
Sum of electronic and thermal Free Energies -518.158563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0777 2.5469 -0.4428 2.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3005 -65.0766 -67.0734 -12.6778 -0.3519 1.1854

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