GENERAL INFO

Title: 000035976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 Cl 1 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: -1101.03037070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5575 2.4213 -0.4444 2.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4897 -118.7186 -111.2413 -0.3072 0.3573 2.2680

JOB |

Energies

Energy Value Units
SCF Done: -1101.03054310 Eh
Zero-point correction 0.383316 Eh
Thermal correction to Energy 0.400227 Eh
Thermal correction to Enthalpy 0.401171 Eh
Thermal correction to Gibbs Free Energy 0.339974 Eh
Sum of electronic and zero-point Energies -1100.647227 Eh
Sum of electronic and thermal Energies -1100.630316 Eh
Sum of electronic and thermal Enthalpies -1100.629372 Eh
Sum of electronic and thermal Free Energies -1100.690570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5016 -2.4732 -0.0902 2.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5670 -118.5344 -110.7415 -0.2431 -0.2536 -0.9963

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