GENERAL INFO

Title: 000030746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -946.403381573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2801 -1.6292 1.6248 3.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1674 -90.1281 -90.9164 -7.6691 5.7833 1.4792

JOB |

Energies

Energy Value Units
SCF Done: -946.403451425 Eh
Zero-point correction 0.313160 Eh
Thermal correction to Energy 0.328410 Eh
Thermal correction to Enthalpy 0.329354 Eh
Thermal correction to Gibbs Free Energy 0.268118 Eh
Sum of electronic and zero-point Energies -946.090292 Eh
Sum of electronic and thermal Energies -946.075041 Eh
Sum of electronic and thermal Enthalpies -946.074097 Eh
Sum of electronic and thermal Free Energies -946.135333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5124 2.0240 -0.2888 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1126 -89.4250 -89.2823 7.3982 0.5618 0.0894

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