GENERAL INFO

Title: 000017613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 1 O 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: -810.466151043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7004 0.6290 1.3541 1.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5431 -66.6731 -63.4297 8.4997 4.3278 -0.9829

JOB |

Energies

Energy Value Units
SCF Done: -810.466171513 Eh
Zero-point correction 0.207942 Eh
Thermal correction to Energy 0.220069 Eh
Thermal correction to Enthalpy 0.221013 Eh
Thermal correction to Gibbs Free Energy 0.168497 Eh
Sum of electronic and zero-point Energies -810.258230 Eh
Sum of electronic and thermal Energies -810.246103 Eh
Sum of electronic and thermal Enthalpies -810.245158 Eh
Sum of electronic and thermal Free Energies -810.297675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7990 0.7176 1.2512 1.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3432 -65.6830 -62.9523 8.7820 3.1860 0.1394

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