GENERAL INFO

Title: 000152034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -915.010696090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2298 2.1091 0.3585 3.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3836 -113.8158 -121.9232 -8.4005 2.2689 2.1041

JOB |

Energies

Energy Value Units
SCF Done: -915.010710603 Eh
Zero-point correction 0.352335 Eh
Thermal correction to Energy 0.372890 Eh
Thermal correction to Enthalpy 0.373835 Eh
Thermal correction to Gibbs Free Energy 0.302088 Eh
Sum of electronic and zero-point Energies -914.658376 Eh
Sum of electronic and thermal Energies -914.637820 Eh
Sum of electronic and thermal Enthalpies -914.636876 Eh
Sum of electronic and thermal Free Energies -914.708623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1405 2.2014 -0.3480 3.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5996 -112.8086 -121.9767 8.5806 2.2793 -2.0931

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