GENERAL INFO

Title: 000081406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4
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: -687.302432907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7991 0.5294 1.2498 1.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7962 -96.9770 -98.9361 -0.6113 11.8111 3.8473

JOB |

Energies

Energy Value Units
SCF Done: -687.302428975 Eh
Zero-point correction 0.311646 Eh
Thermal correction to Energy 0.327207 Eh
Thermal correction to Enthalpy 0.328151 Eh
Thermal correction to Gibbs Free Energy 0.266057 Eh
Sum of electronic and zero-point Energies -686.990783 Eh
Sum of electronic and thermal Energies -686.975222 Eh
Sum of electronic and thermal Enthalpies -686.974278 Eh
Sum of electronic and thermal Free Energies -687.036372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8070 1.3526 -0.0101 1.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4516 -95.6052 -99.8508 10.9806 5.5872 -3.1316

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