GENERAL INFO

Title: 000112419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -419.015337942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0037 4.2754 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6885 -51.7114 -52.3695 -2.1228 0.0054 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -419.015320950 Eh
Zero-point correction 0.171644 Eh
Thermal correction to Energy 0.182049 Eh
Thermal correction to Enthalpy 0.182994 Eh
Thermal correction to Gibbs Free Energy 0.135382 Eh
Sum of electronic and zero-point Energies -418.843677 Eh
Sum of electronic and thermal Energies -418.833271 Eh
Sum of electronic and thermal Enthalpies -418.832327 Eh
Sum of electronic and thermal Free Energies -418.879939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 4.2755 -0.0027 4.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1530 -52.0738 -51.2474 0.0019 3.0681 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License