GENERAL INFO

Title: 000249849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2
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: -655.261396573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3550 2.3186 1.3439 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1196 -91.1543 -99.5865 2.2386 -3.3697 6.3707

JOB |

Energies

Energy Value Units
SCF Done: -655.261418676 Eh
Zero-point correction 0.330495 Eh
Thermal correction to Energy 0.348157 Eh
Thermal correction to Enthalpy 0.349101 Eh
Thermal correction to Gibbs Free Energy 0.282892 Eh
Sum of electronic and zero-point Energies -654.930924 Eh
Sum of electronic and thermal Energies -654.913262 Eh
Sum of electronic and thermal Enthalpies -654.912318 Eh
Sum of electronic and thermal Free Energies -654.978527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2102 -2.4415 -1.2621 3.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0628 -90.6062 -99.3877 -1.7500 4.1770 5.9508

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