GENERAL INFO

Title: 000124474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 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: -576.764720676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5441 1.0740 -1.2493 3.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2641 -83.9375 -84.0586 0.4258 8.4213 4.1510

JOB |

Energies

Energy Value Units
SCF Done: -576.764731187 Eh
Zero-point correction 0.277336 Eh
Thermal correction to Energy 0.291182 Eh
Thermal correction to Enthalpy 0.292126 Eh
Thermal correction to Gibbs Free Energy 0.235047 Eh
Sum of electronic and zero-point Energies -576.487396 Eh
Sum of electronic and thermal Energies -576.473549 Eh
Sum of electronic and thermal Enthalpies -576.472605 Eh
Sum of electronic and thermal Free Energies -576.529684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6474 0.7961 1.2421 3.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0910 -82.8273 -84.2391 -1.5329 8.1772 -3.7775

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