GENERAL INFO

Title: 000140867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 1
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: -883.016557667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5725 -0.9378 -0.1725 5.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3240 -67.3904 -73.3136 -3.0164 -0.5501 0.5596

JOB |

Energies

Energy Value Units
SCF Done: -883.016582643 Eh
Zero-point correction 0.153004 Eh
Thermal correction to Energy 0.164062 Eh
Thermal correction to Enthalpy 0.165006 Eh
Thermal correction to Gibbs Free Energy 0.114657 Eh
Sum of electronic and zero-point Energies -882.863579 Eh
Sum of electronic and thermal Energies -882.852521 Eh
Sum of electronic and thermal Enthalpies -882.851577 Eh
Sum of electronic and thermal Free Energies -882.901926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6534 -0.0351 0.0298 5.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4529 -66.6015 -73.3592 -0.4611 0.1290 0.0015

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