GENERAL INFO

Title: 000103906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4 O 2
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: -954.169435073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6200 4.4507 3.1855 8.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4730 -136.4011 -122.2543 -4.5970 8.5574 -4.0293

JOB |

Energies

Energy Value Units
SCF Done: -954.169406248 Eh
Zero-point correction 0.376114 Eh
Thermal correction to Energy 0.400639 Eh
Thermal correction to Enthalpy 0.401583 Eh
Thermal correction to Gibbs Free Energy 0.316835 Eh
Sum of electronic and zero-point Energies -953.793293 Eh
Sum of electronic and thermal Energies -953.768768 Eh
Sum of electronic and thermal Enthalpies -953.767823 Eh
Sum of electronic and thermal Free Energies -953.852572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4061 -4.1941 1.1574 8.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7652 -136.2187 -122.4812 -3.7206 -10.1382 -0.0322

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