GENERAL INFO

Title: 000169572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.558516822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -0.0048 -4.7578 4.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
169.1069 -100.1455 -105.4937 -36.2547 -0.0147 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -915.558512654 Eh
Zero-point correction 0.374910 Eh
Thermal correction to Energy 0.397042 Eh
Thermal correction to Enthalpy 0.397987 Eh
Thermal correction to Gibbs Free Energy 0.323635 Eh
Sum of electronic and zero-point Energies -915.183603 Eh
Sum of electronic and thermal Energies -915.161470 Eh
Sum of electronic and thermal Enthalpies -915.160526 Eh
Sum of electronic and thermal Free Energies -915.234877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 0.0026 3.6449 3.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
169.9976 -101.0360 -106.4674 32.7699 -0.0461 0.0185

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