GENERAL INFO

Title: 000055719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -655.238502097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9504 1.0955 -0.7326 1.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4270 -93.1193 -93.5976 3.5529 0.6570 -1.8871

JOB |

Energies

Energy Value Units
SCF Done: -655.238456636 Eh
Zero-point correction 0.333993 Eh
Thermal correction to Energy 0.349700 Eh
Thermal correction to Enthalpy 0.350644 Eh
Thermal correction to Gibbs Free Energy 0.289634 Eh
Sum of electronic and zero-point Energies -654.904464 Eh
Sum of electronic and thermal Energies -654.888757 Eh
Sum of electronic and thermal Enthalpies -654.887813 Eh
Sum of electronic and thermal Free Energies -654.948822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1012 1.1449 0.3428 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4258 -93.0354 -94.0413 -3.7053 0.8841 1.2321

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