GENERAL INFO

Title: 000144020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77509
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: -848.301125753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5088 -1.7262 0.0007 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9801 -70.2447 -76.8246 4.7984 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -848.301093269 Eh
Zero-point correction 0.199303 Eh
Thermal correction to Energy 0.210193 Eh
Thermal correction to Enthalpy 0.211138 Eh
Thermal correction to Gibbs Free Energy 0.163089 Eh
Sum of electronic and zero-point Energies -848.101791 Eh
Sum of electronic and thermal Energies -848.090900 Eh
Sum of electronic and thermal Enthalpies -848.089956 Eh
Sum of electronic and thermal Free Energies -848.138004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8410 1.0955 0.0000 3.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6026 -67.9258 -76.8232 2.7179 0.0002 0.0000

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