GENERAL INFO

Title: 000286530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2
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: -652.899710632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0533 -1.8997 -1.4760 3.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7560 -89.6728 -95.3810 -0.1952 2.3890 6.1711

JOB |

Energies

Energy Value Units
SCF Done: -652.899779431 Eh
Zero-point correction 0.291506 Eh
Thermal correction to Energy 0.305134 Eh
Thermal correction to Enthalpy 0.306078 Eh
Thermal correction to Gibbs Free Energy 0.250258 Eh
Sum of electronic and zero-point Energies -652.608273 Eh
Sum of electronic and thermal Energies -652.594646 Eh
Sum of electronic and thermal Enthalpies -652.593701 Eh
Sum of electronic and thermal Free Energies -652.649521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0382 -2.1472 1.1134 3.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5388 -87.8096 -97.3120 -0.6382 2.7528 -4.7528

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