GENERAL INFO

Title: 000142856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 Cl 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: -732.872927536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2572 -1.4494 -1.5541 2.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4946 -58.5990 -53.8780 -6.8386 -2.2134 -1.3189

JOB |

Energies

Energy Value Units
SCF Done: -732.872917944 Eh
Zero-point correction 0.159032 Eh
Thermal correction to Energy 0.168383 Eh
Thermal correction to Enthalpy 0.169327 Eh
Thermal correction to Gibbs Free Energy 0.123055 Eh
Sum of electronic and zero-point Energies -732.713886 Eh
Sum of electronic and thermal Energies -732.704535 Eh
Sum of electronic and thermal Enthalpies -732.703591 Eh
Sum of electronic and thermal Free Energies -732.749863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3054 1.4982 1.4655 2.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2341 -57.0143 -54.0960 6.2158 1.2138 -0.7757

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