GENERAL INFO

Title: 000243553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13ClO2
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: -846.346011974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1484 0.0037 -0.0411 2.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6424 -68.1223 -60.0109 2.3294 2.1293 2.4506

JOB |

Energies

Energy Value Units
SCF Done: -846.345996151 Eh
Zero-point correction 0.185111 Eh
Thermal correction to Energy 0.196731 Eh
Thermal correction to Enthalpy 0.197675 Eh
Thermal correction to Gibbs Free Energy 0.146045 Eh
Sum of electronic and zero-point Energies -846.160885 Eh
Sum of electronic and thermal Energies -846.149265 Eh
Sum of electronic and thermal Enthalpies -846.148321 Eh
Sum of electronic and thermal Free Energies -846.199951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 -0.1974 -0.1076 2.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3362 -69.0733 -59.2914 1.8391 -2.2720 -0.8490

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