GENERAL INFO

Title: 000046918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -654.417168590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2665 -4.9616 2.2345 6.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1720 -88.8067 -86.7483 -4.8976 -0.8036 9.3699

JOB |

Energies

Energy Value Units
SCF Done: -654.417220200 Eh
Zero-point correction 0.322264 Eh
Thermal correction to Energy 0.339202 Eh
Thermal correction to Enthalpy 0.340146 Eh
Thermal correction to Gibbs Free Energy 0.278826 Eh
Sum of electronic and zero-point Energies -654.094957 Eh
Sum of electronic and thermal Energies -654.078018 Eh
Sum of electronic and thermal Enthalpies -654.077074 Eh
Sum of electronic and thermal Free Energies -654.138394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9397 -4.5143 2.0213 5.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4053 -91.0237 -85.7899 -1.9585 -1.2533 9.1689

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