GENERAL INFO

Title: 000004344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -344.207811875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7496 0.2567 -1.2394 2.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2570 -35.0944 -34.3490 -0.9872 6.1872 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -344.207822320 Eh
Zero-point correction 0.180257 Eh
Thermal correction to Energy 0.189759 Eh
Thermal correction to Enthalpy 0.190703 Eh
Thermal correction to Gibbs Free Energy 0.146326 Eh
Sum of electronic and zero-point Energies -344.027565 Eh
Sum of electronic and thermal Energies -344.018064 Eh
Sum of electronic and thermal Enthalpies -344.017119 Eh
Sum of electronic and thermal Free Energies -344.061496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7585 -1.2340 0.0255 2.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1014 -34.5229 -35.0855 -6.2532 0.0632 -0.0235

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