GENERAL INFO

Title: 000221962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2
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: -441.083016316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5841 0.6361 2.9358 3.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7472 -54.2005 -57.0792 6.6188 3.0085 -1.8400

JOB |

Energies

Energy Value Units
SCF Done: -441.082988874 Eh
Zero-point correction 0.188409 Eh
Thermal correction to Energy 0.199780 Eh
Thermal correction to Enthalpy 0.200724 Eh
Thermal correction to Gibbs Free Energy 0.150083 Eh
Sum of electronic and zero-point Energies -440.894580 Eh
Sum of electronic and thermal Energies -440.883209 Eh
Sum of electronic and thermal Enthalpies -440.882265 Eh
Sum of electronic and thermal Free Energies -440.932906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4253 0.2503 -3.0722 3.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8195 -55.2078 -56.7561 -6.9495 3.2672 1.8930

Report data Creative Commons License
This HTML file Creative Commons License