GENERAL INFO

Title: 000133680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68210
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -916.100277052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0998 0.1323 -1.2893 6.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4256 -125.8442 -119.9457 -10.0013 -2.7340 -5.0663

JOB |

Energies

Energy Value Units
SCF Done: -916.100236213 Eh
Zero-point correction 0.373479 Eh
Thermal correction to Energy 0.392865 Eh
Thermal correction to Enthalpy 0.393809 Eh
Thermal correction to Gibbs Free Energy 0.325756 Eh
Sum of electronic and zero-point Energies -915.726757 Eh
Sum of electronic and thermal Energies -915.707371 Eh
Sum of electronic and thermal Enthalpies -915.706427 Eh
Sum of electronic and thermal Free Energies -915.774480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9780 -1.5740 -0.8201 6.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8530 -123.7648 -122.0087 -6.0348 8.4013 5.8886

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