GENERAL INFO

Title: 000067348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41341
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: -611.195525695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1350 1.8279 -0.6725 2.8899

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9684 -80.7961 -88.5344 -7.8308 3.7862 -2.3804

JOB |

Energies

Energy Value Units
SCF Done: -611.195454580 Eh
Zero-point correction 0.298397 Eh
Thermal correction to Energy 0.313543 Eh
Thermal correction to Enthalpy 0.314487 Eh
Thermal correction to Gibbs Free Energy 0.255495 Eh
Sum of electronic and zero-point Energies -610.897058 Eh
Sum of electronic and thermal Energies -610.881912 Eh
Sum of electronic and thermal Enthalpies -610.880968 Eh
Sum of electronic and thermal Free Energies -610.939960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1520 1.8726 -0.4641 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0603 -80.6176 -88.9836 -7.9252 2.7520 -1.4620

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