GENERAL INFO

Title: 000228747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142128
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: -884.429707651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3991 -0.2489 -2.7339 2.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0260 -70.7865 -70.6708 -7.7494 -5.7626 2.2398

JOB |

Energies

Energy Value Units
SCF Done: -884.429692626 Eh
Zero-point correction 0.190433 Eh
Thermal correction to Energy 0.202957 Eh
Thermal correction to Enthalpy 0.203902 Eh
Thermal correction to Gibbs Free Energy 0.147869 Eh
Sum of electronic and zero-point Energies -884.239260 Eh
Sum of electronic and thermal Energies -884.226735 Eh
Sum of electronic and thermal Enthalpies -884.225791 Eh
Sum of electronic and thermal Free Energies -884.281824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2711 -1.2677 -2.4527 2.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1253 -68.0228 -71.6728 -9.3361 -2.0646 2.5657

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