GENERAL INFO

Title: 000057449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 2
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: -496.353443839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9489 -0.5572 -0.2268 2.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6809 -54.7622 -65.6823 -8.8983 8.4064 1.0456

JOB |

Energies

Energy Value Units
SCF Done: -496.353434733 Eh
Zero-point correction 0.204881 Eh
Thermal correction to Energy 0.217562 Eh
Thermal correction to Enthalpy 0.218506 Eh
Thermal correction to Gibbs Free Energy 0.165013 Eh
Sum of electronic and zero-point Energies -496.148554 Eh
Sum of electronic and thermal Energies -496.135873 Eh
Sum of electronic and thermal Enthalpies -496.134928 Eh
Sum of electronic and thermal Free Energies -496.188421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9493 0.5445 -0.2525 2.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6763 -54.9150 -65.9702 -8.7412 -8.4601 -1.1390

Report data Creative Commons License
This HTML file Creative Commons License