GENERAL INFO

Title: 000061267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 1 O 2
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: -924.826603444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8815 -3.5540 0.1087 3.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0557 -77.5718 -75.3347 -6.6966 3.2384 0.3760

JOB |

Energies

Energy Value Units
SCF Done: -924.826628346 Eh
Zero-point correction 0.240391 Eh
Thermal correction to Energy 0.254901 Eh
Thermal correction to Enthalpy 0.255845 Eh
Thermal correction to Gibbs Free Energy 0.195267 Eh
Sum of electronic and zero-point Energies -924.586237 Eh
Sum of electronic and thermal Energies -924.571727 Eh
Sum of electronic and thermal Enthalpies -924.570783 Eh
Sum of electronic and thermal Free Energies -924.631362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5729 -3.6132 0.1918 3.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8851 -74.8181 -75.1539 7.4221 3.0706 0.3680

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