GENERAL INFO

Title: 000217015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O
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: -421.237809559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5148 3.7563 1.7157 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9877 -55.9895 -59.7191 2.3392 2.7972 -2.1294

JOB |

Energies

Energy Value Units
SCF Done: -421.237829670 Eh
Zero-point correction 0.201048 Eh
Thermal correction to Energy 0.212710 Eh
Thermal correction to Enthalpy 0.213654 Eh
Thermal correction to Gibbs Free Energy 0.161931 Eh
Sum of electronic and zero-point Energies -421.036781 Eh
Sum of electronic and thermal Energies -421.025119 Eh
Sum of electronic and thermal Enthalpies -421.024175 Eh
Sum of electronic and thermal Free Energies -421.075898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3470 3.0743 -2.7830 4.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6624 -60.4409 -55.3966 2.8977 -1.1971 0.1212

Report data Creative Commons License
This HTML file Creative Commons License