GENERAL INFO

Title: 000060862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2 O 1
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: -497.225164634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8503 0.1514 -0.8027 1.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7361 -61.2002 -69.7184 4.4852 1.6485 -0.4940

JOB |

Energies

Energy Value Units
SCF Done: -497.225167925 Eh
Zero-point correction 0.210601 Eh
Thermal correction to Energy 0.222554 Eh
Thermal correction to Enthalpy 0.223498 Eh
Thermal correction to Gibbs Free Energy 0.172583 Eh
Sum of electronic and zero-point Energies -497.014567 Eh
Sum of electronic and thermal Energies -497.002614 Eh
Sum of electronic and thermal Enthalpies -497.001670 Eh
Sum of electronic and thermal Free Energies -497.052584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8510 0.1757 0.7968 1.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5675 -61.3365 -69.7760 -4.4528 1.6554 0.3597

Report data Creative Commons License
This HTML file Creative Commons License