GENERAL INFO

Title: 000113618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -695.742227809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0276 1.5886 -0.8301 1.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1406 -95.7363 -111.8700 0.0572 0.1879 -2.5840

JOB |

Energies

Energy Value Units
SCF Done: -695.742228640 Eh
Zero-point correction 0.379409 Eh
Thermal correction to Energy 0.400131 Eh
Thermal correction to Enthalpy 0.401075 Eh
Thermal correction to Gibbs Free Energy 0.333319 Eh
Sum of electronic and zero-point Energies -695.362819 Eh
Sum of electronic and thermal Energies -695.342097 Eh
Sum of electronic and thermal Enthalpies -695.341153 Eh
Sum of electronic and thermal Free Energies -695.408909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 1.5817 0.8437 1.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1396 -95.7112 -111.8272 -0.0525 0.1022 2.7373

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