GENERAL INFO

Title: 000246067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO3
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: -959.519555049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4636 0.7344 0.8448 1.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5529 -82.7441 -70.7570 -12.5599 -7.2530 -0.5945

JOB |

Energies

Energy Value Units
SCF Done: -959.519567080 Eh
Zero-point correction 0.195953 Eh
Thermal correction to Energy 0.208542 Eh
Thermal correction to Enthalpy 0.209486 Eh
Thermal correction to Gibbs Free Energy 0.154398 Eh
Sum of electronic and zero-point Energies -959.323614 Eh
Sum of electronic and thermal Energies -959.311025 Eh
Sum of electronic and thermal Enthalpies -959.310081 Eh
Sum of electronic and thermal Free Energies -959.365169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2826 0.9384 0.7129 1.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0853 -77.1811 -70.3915 -15.1438 -4.3122 3.2390

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