GENERAL INFO

Title: 000230413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO2
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: -883.253167988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3609 -1.7173 0.3600 2.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7393 -68.3551 -70.7512 2.8904 2.8536 -1.2047

JOB |

Energies

Energy Value Units
SCF Done: -883.253088067 Eh
Zero-point correction 0.171724 Eh
Thermal correction to Energy 0.181581 Eh
Thermal correction to Enthalpy 0.182525 Eh
Thermal correction to Gibbs Free Energy 0.135622 Eh
Sum of electronic and zero-point Energies -883.081364 Eh
Sum of electronic and thermal Energies -883.071507 Eh
Sum of electronic and thermal Enthalpies -883.070563 Eh
Sum of electronic and thermal Free Energies -883.117466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7527 1.2644 -0.5092 2.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2301 -66.1327 -70.3167 -3.1952 -3.4091 -0.1556

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