GENERAL INFO

Title: 000070042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1075.65607835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2978 -1.3873 1.8786 4.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2155 -99.1045 -96.6224 11.8226 -5.6456 0.5770

JOB |

Energies

Energy Value Units
SCF Done: -1075.65606056 Eh
Zero-point correction 0.228435 Eh
Thermal correction to Energy 0.241908 Eh
Thermal correction to Enthalpy 0.242852 Eh
Thermal correction to Gibbs Free Energy 0.185744 Eh
Sum of electronic and zero-point Energies -1075.427626 Eh
Sum of electronic and thermal Energies -1075.414153 Eh
Sum of electronic and thermal Enthalpies -1075.413209 Eh
Sum of electronic and thermal Free Energies -1075.470317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3642 -1.8555 -1.2551 4.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6690 -97.8552 -96.6321 -11.5133 -0.3339 0.4421

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