GENERAL INFO

Title: 000225546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO2
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: -884.429029313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6973 -0.5872 -1.9748 4.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6857 -65.9147 -69.6506 0.6461 5.5463 -0.2448

JOB |

Energies

Energy Value Units
SCF Done: -884.429045225 Eh
Zero-point correction 0.188890 Eh
Thermal correction to Energy 0.201589 Eh
Thermal correction to Enthalpy 0.202533 Eh
Thermal correction to Gibbs Free Energy 0.147511 Eh
Sum of electronic and zero-point Energies -884.240155 Eh
Sum of electronic and thermal Energies -884.227457 Eh
Sum of electronic and thermal Enthalpies -884.226513 Eh
Sum of electronic and thermal Free Energies -884.281534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6028 -0.4017 2.1846 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4200 -65.8340 -70.3816 0.0552 5.0102 -0.1096

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