GENERAL INFO

Title: 000237820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17Cl
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: -812.645724746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1912 -1.7270 -1.8430 2.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1173 -76.6254 -69.6937 1.2738 0.8821 -4.0954

JOB |

Energies

Energy Value Units
SCF Done: -812.645634871 Eh
Zero-point correction 0.239518 Eh
Thermal correction to Energy 0.250961 Eh
Thermal correction to Enthalpy 0.251906 Eh
Thermal correction to Gibbs Free Energy 0.203348 Eh
Sum of electronic and zero-point Energies -812.406117 Eh
Sum of electronic and thermal Energies -812.394673 Eh
Sum of electronic and thermal Enthalpies -812.393729 Eh
Sum of electronic and thermal Free Energies -812.442287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5235 1.2413 -1.5985 2.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5862 -72.1912 -68.5196 3.2985 -2.1829 1.4129

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