GENERAL INFO

Title: 000260432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO
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: -922.245658699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5986 -0.9583 -2.5263 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2886 -74.0976 -81.5544 9.8392 -9.8153 1.5029

JOB |

Energies

Energy Value Units
SCF Done: -922.245673034 Eh
Zero-point correction 0.180570 Eh
Thermal correction to Energy 0.192974 Eh
Thermal correction to Enthalpy 0.193918 Eh
Thermal correction to Gibbs Free Energy 0.138273 Eh
Sum of electronic and zero-point Energies -922.065103 Eh
Sum of electronic and thermal Energies -922.052699 Eh
Sum of electronic and thermal Enthalpies -922.051755 Eh
Sum of electronic and thermal Free Energies -922.107400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6551 0.3995 2.6590 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3326 -72.3733 -81.0321 -9.8710 8.6658 2.3692

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