GENERAL INFO

Title: 000239820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153667
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: -441.062887791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5749 1.6944 0.7883 1.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5150 -59.8932 -56.5833 -2.1353 2.0438 -0.6094

JOB |

Energies

Energy Value Units
SCF Done: -441.062854983 Eh
Zero-point correction 0.187300 Eh
Thermal correction to Energy 0.198500 Eh
Thermal correction to Enthalpy 0.199444 Eh
Thermal correction to Gibbs Free Energy 0.148605 Eh
Sum of electronic and zero-point Energies -440.875555 Eh
Sum of electronic and thermal Energies -440.864355 Eh
Sum of electronic and thermal Enthalpies -440.863411 Eh
Sum of electronic and thermal Free Energies -440.914250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 -1.5393 1.0723 1.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4305 -59.6904 -57.0559 -2.3004 -1.4844 1.1812

Report data Creative Commons License
This HTML file Creative Commons License