GENERAL INFO

Title: 000181754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -638.030787216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0836 0.2262 0.5721 1.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8226 -90.5766 -102.9432 -0.7390 -0.9621 -0.2363

JOB |

Energies

Energy Value Units
SCF Done: -638.030775103 Eh
Zero-point correction 0.320926 Eh
Thermal correction to Energy 0.336807 Eh
Thermal correction to Enthalpy 0.337751 Eh
Thermal correction to Gibbs Free Energy 0.277959 Eh
Sum of electronic and zero-point Energies -637.709849 Eh
Sum of electronic and thermal Energies -637.693968 Eh
Sum of electronic and thermal Enthalpies -637.693024 Eh
Sum of electronic and thermal Free Energies -637.752817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0920 -0.1830 0.5727 1.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2707 -90.6045 -102.9699 -0.6432 0.6925 -0.5745

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