GENERAL INFO

Title: 000090858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -694.933289090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 -0.8140 -0.0536 0.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
4.9091 -90.4389 -98.9011 -1.7288 -0.9146 -6.7618

JOB |

Energies

Energy Value Units
SCF Done: -694.933378423 Eh
Zero-point correction 0.377919 Eh
Thermal correction to Energy 0.394744 Eh
Thermal correction to Enthalpy 0.395689 Eh
Thermal correction to Gibbs Free Energy 0.332482 Eh
Sum of electronic and zero-point Energies -694.555459 Eh
Sum of electronic and thermal Energies -694.538634 Eh
Sum of electronic and thermal Enthalpies -694.537690 Eh
Sum of electronic and thermal Free Energies -694.600897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0091 -1.0132 -0.4845 1.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
4.9481 -87.3816 -101.8711 0.0014 -0.0086 -3.3620

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