GENERAL INFO

Title: 000227536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N6
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: -1029.87346409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 3.4631 -0.4580 3.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0547 -144.6787 -146.4156 9.8185 -0.8074 -1.4143

JOB |

Energies

Energy Value Units
SCF Done: -1029.87354337 Eh
Zero-point correction 0.449253 Eh
Thermal correction to Energy 0.471572 Eh
Thermal correction to Enthalpy 0.472516 Eh
Thermal correction to Gibbs Free Energy 0.397317 Eh
Sum of electronic and zero-point Energies -1029.424291 Eh
Sum of electronic and thermal Energies -1029.401971 Eh
Sum of electronic and thermal Enthalpies -1029.401027 Eh
Sum of electronic and thermal Free Energies -1029.476226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0412 -3.4702 -0.4401 3.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8453 -146.5735 -146.3948 8.7848 0.9622 1.4586

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