GENERAL INFO

Title: 000095604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -848.278697490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5250 1.0454 0.7183 2.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8693 -70.8169 -72.0052 -2.5423 -2.6674 -0.3399

JOB |

Energies

Energy Value Units
SCF Done: -848.278686172 Eh
Zero-point correction 0.204120 Eh
Thermal correction to Energy 0.212979 Eh
Thermal correction to Enthalpy 0.213923 Eh
Thermal correction to Gibbs Free Energy 0.169945 Eh
Sum of electronic and zero-point Energies -848.074566 Eh
Sum of electronic and thermal Energies -848.065707 Eh
Sum of electronic and thermal Enthalpies -848.064763 Eh
Sum of electronic and thermal Free Energies -848.108741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6152 0.8596 -0.6364 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2914 -70.4537 -71.8670 1.2308 -2.1018 0.1118

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