GENERAL INFO

Title: 000293520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190511
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: -652.773166815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1564 0.4568 0.6099 0.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1920 -93.0982 -93.0500 -3.1755 1.2438 -4.8724

JOB |

Energies

Energy Value Units
SCF Done: -652.773185040 Eh
Zero-point correction 0.285193 Eh
Thermal correction to Energy 0.301094 Eh
Thermal correction to Enthalpy 0.302038 Eh
Thermal correction to Gibbs Free Energy 0.240046 Eh
Sum of electronic and zero-point Energies -652.487992 Eh
Sum of electronic and thermal Energies -652.472091 Eh
Sum of electronic and thermal Enthalpies -652.471147 Eh
Sum of electronic and thermal Free Energies -652.533139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0275 0.7333 -0.2579 0.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9547 -95.6256 -90.9561 1.6425 2.5450 4.5983

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