GENERAL INFO

Title: 000118456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 36 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: -810.984411284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0181 -0.0057 0.2746 0.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5023 -129.5289 -116.2736 0.0641 0.0393 -0.1806

JOB |

Energies

Energy Value Units
SCF Done: -810.984340457 Eh
Zero-point correction 0.499927 Eh
Thermal correction to Energy 0.525484 Eh
Thermal correction to Enthalpy 0.526429 Eh
Thermal correction to Gibbs Free Energy 0.439949 Eh
Sum of electronic and zero-point Energies -810.484414 Eh
Sum of electronic and thermal Energies -810.458856 Eh
Sum of electronic and thermal Enthalpies -810.457912 Eh
Sum of electronic and thermal Free Energies -810.544392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 0.0218 -0.2744 0.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5015 -129.5318 -116.2727 0.0626 0.0712 -0.1789

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