GENERAL INFO

Title: 000101421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -875.762551825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8407 -2.2340 1.3259 3.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8169 -103.2910 -114.6594 -6.4746 1.3798 -2.4699

JOB |

Energies

Energy Value Units
SCF Done: -875.762555126 Eh
Zero-point correction 0.324573 Eh
Thermal correction to Energy 0.344203 Eh
Thermal correction to Enthalpy 0.345147 Eh
Thermal correction to Gibbs Free Energy 0.273556 Eh
Sum of electronic and zero-point Energies -875.437982 Eh
Sum of electronic and thermal Energies -875.418352 Eh
Sum of electronic and thermal Enthalpies -875.417408 Eh
Sum of electronic and thermal Free Energies -875.488999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8002 2.2279 1.3903 3.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9244 -102.7025 -114.5893 -6.5002 -1.4889 2.9108

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