GENERAL INFO

Title: 000245315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34N4
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: -924.007566196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0646 -0.3001 0.7836 0.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3579 -134.6290 -139.8361 -0.8178 1.2105 -0.1792

JOB |

Energies

Energy Value Units
SCF Done: -924.007533149 Eh
Zero-point correction 0.494472 Eh
Thermal correction to Energy 0.519211 Eh
Thermal correction to Enthalpy 0.520155 Eh
Thermal correction to Gibbs Free Energy 0.442232 Eh
Sum of electronic and zero-point Energies -923.513061 Eh
Sum of electronic and thermal Energies -923.488322 Eh
Sum of electronic and thermal Enthalpies -923.487378 Eh
Sum of electronic and thermal Free Energies -923.565301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 -0.2664 0.7958 0.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3636 -134.6172 -139.9420 -0.9287 1.1234 -0.4096

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