GENERAL INFO

Title: 000049629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -908.341525674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4033 3.0412 -0.1129 3.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6024 -94.5759 -83.4037 -8.2901 -1.3350 -1.3402

JOB |

Energies

Energy Value Units
SCF Done: -908.341390042 Eh
Zero-point correction 0.304435 Eh
Thermal correction to Energy 0.320802 Eh
Thermal correction to Enthalpy 0.321746 Eh
Thermal correction to Gibbs Free Energy 0.257001 Eh
Sum of electronic and zero-point Energies -908.036955 Eh
Sum of electronic and thermal Energies -908.020588 Eh
Sum of electronic and thermal Enthalpies -908.019644 Eh
Sum of electronic and thermal Free Energies -908.084389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0624 2.8652 0.2927 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1861 -89.2441 -83.2124 8.2269 -0.8441 0.1810

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