GENERAL INFO

Title: 000135958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 4
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: -611.037005700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3730 0.2912 -0.2890 1.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0707 -82.0515 -83.6485 3.3010 -3.6728 0.1055

JOB |

Energies

Energy Value Units
SCF Done: -611.036996856 Eh
Zero-point correction 0.294047 Eh
Thermal correction to Energy 0.309616 Eh
Thermal correction to Enthalpy 0.310560 Eh
Thermal correction to Gibbs Free Energy 0.249038 Eh
Sum of electronic and zero-point Energies -610.742950 Eh
Sum of electronic and thermal Energies -610.727381 Eh
Sum of electronic and thermal Enthalpies -610.726437 Eh
Sum of electronic and thermal Free Energies -610.787959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4227 0.0508 0.1707 1.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6360 -83.9086 -84.1954 -3.7161 3.4430 1.3457

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