GENERAL INFO

Title: 000044906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -612.416068455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5565 0.6547 0.0224 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5027 -81.6520 -90.1074 -10.8271 17.9719 -2.3006

JOB |

Energies

Energy Value Units
SCF Done: -612.416064732 Eh
Zero-point correction 0.317521 Eh
Thermal correction to Energy 0.335730 Eh
Thermal correction to Enthalpy 0.336674 Eh
Thermal correction to Gibbs Free Energy 0.268165 Eh
Sum of electronic and zero-point Energies -612.098543 Eh
Sum of electronic and thermal Energies -612.080335 Eh
Sum of electronic and thermal Enthalpies -612.079391 Eh
Sum of electronic and thermal Free Energies -612.147900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -0.6451 0.1193 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3853 -81.1522 -89.7313 -13.1140 -17.7133 1.5010

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