GENERAL INFO

Title: 000221878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130416
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: -883.229621768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9019 -1.5271 0.5862 4.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6100 -66.1333 -65.0947 5.1163 -3.0977 1.1004

JOB |

Energies

Energy Value Units
SCF Done: -883.229609636 Eh
Zero-point correction 0.170105 Eh
Thermal correction to Energy 0.180817 Eh
Thermal correction to Enthalpy 0.181761 Eh
Thermal correction to Gibbs Free Energy 0.129120 Eh
Sum of electronic and zero-point Energies -883.059504 Eh
Sum of electronic and thermal Energies -883.048793 Eh
Sum of electronic and thermal Enthalpies -883.047849 Eh
Sum of electronic and thermal Free Energies -883.100489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6932 -2.0225 -0.4128 4.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8658 -68.2629 -64.9038 -5.9328 -2.1960 -1.4666

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