GENERAL INFO

Title: 000143654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -735.333998347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6263 0.0434 -2.5357 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2482 -58.1618 -61.7261 -0.2796 3.8558 0.6507

JOB |

Energies

Energy Value Units
SCF Done: -735.333965763 Eh
Zero-point correction 0.203485 Eh
Thermal correction to Energy 0.214528 Eh
Thermal correction to Enthalpy 0.215472 Eh
Thermal correction to Gibbs Free Energy 0.166447 Eh
Sum of electronic and zero-point Energies -735.130481 Eh
Sum of electronic and thermal Energies -735.119438 Eh
Sum of electronic and thermal Enthalpies -735.118494 Eh
Sum of electronic and thermal Free Energies -735.167519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9264 0.7178 2.3345 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9237 -58.5476 -59.5473 1.2678 3.2896 -0.8806

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