GENERAL INFO

Title: 000269412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18ClN
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: -829.836128417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8039 -0.0102 0.6319 2.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0532 -69.5287 -69.9778 -0.0625 2.3339 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -829.836107550 Eh
Zero-point correction 0.247537 Eh
Thermal correction to Energy 0.261090 Eh
Thermal correction to Enthalpy 0.262035 Eh
Thermal correction to Gibbs Free Energy 0.207696 Eh
Sum of electronic and zero-point Energies -829.588571 Eh
Sum of electronic and thermal Energies -829.575017 Eh
Sum of electronic and thermal Enthalpies -829.574073 Eh
Sum of electronic and thermal Free Energies -829.628411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8199 0.0010 -0.5565 2.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0917 -69.5289 -70.1622 0.0149 2.7633 0.0000

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