GENERAL INFO

Title: 000266993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20NP
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: -1016.67404728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0185 0.4487 -1.2244 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2720 -106.8351 -114.8974 0.3186 3.8917 1.1863

JOB |

Energies

Energy Value Units
SCF Done: -1016.67399552 Eh
Zero-point correction 0.314754 Eh
Thermal correction to Energy 0.333424 Eh
Thermal correction to Enthalpy 0.334368 Eh
Thermal correction to Gibbs Free Energy 0.265816 Eh
Sum of electronic and zero-point Energies -1016.359241 Eh
Sum of electronic and thermal Energies -1016.340572 Eh
Sum of electronic and thermal Enthalpies -1016.339628 Eh
Sum of electronic and thermal Free Energies -1016.408179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8104 0.6258 1.2997 1.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0024 -108.4389 -115.3068 -0.3811 -2.6026 -2.2706

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