GENERAL INFO

Title: 000166374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1
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: -560.731451201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9738 -0.6156 3.5628 4.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3275 -82.3307 -90.9743 -1.8800 12.1449 2.5026

JOB |

Energies

Energy Value Units
SCF Done: -560.731375208 Eh
Zero-point correction 0.288611 Eh
Thermal correction to Energy 0.302356 Eh
Thermal correction to Enthalpy 0.303301 Eh
Thermal correction to Gibbs Free Energy 0.249255 Eh
Sum of electronic and zero-point Energies -560.442764 Eh
Sum of electronic and thermal Energies -560.429019 Eh
Sum of electronic and thermal Enthalpies -560.428075 Eh
Sum of electronic and thermal Free Energies -560.482120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7996 0.4820 -3.6740 4.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5651 -82.1837 -92.4516 1.5206 -12.5039 2.6831

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