GENERAL INFO

Title: 000094372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61810
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: -875.747304651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 8.8582 -0.1077 8.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4709 -97.9300 -118.3549 0.0023 -0.3065 0.1958

JOB |

Energies

Energy Value Units
SCF Done: -875.747304668 Eh
Zero-point correction 0.321238 Eh
Thermal correction to Energy 0.342982 Eh
Thermal correction to Enthalpy 0.343926 Eh
Thermal correction to Gibbs Free Energy 0.266539 Eh
Sum of electronic and zero-point Energies -875.426067 Eh
Sum of electronic and thermal Energies -875.404323 Eh
Sum of electronic and thermal Enthalpies -875.403379 Eh
Sum of electronic and thermal Free Energies -875.480766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -8.8583 0.0968 8.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4712 -98.9336 -118.3534 -0.0042 0.3174 0.1990

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