GENERAL INFO

Title: 000223497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO
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: -1075.65396162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2552 -0.1700 0.1179 2.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9651 -103.7346 -94.8526 -3.8031 7.2585 -6.1285

JOB |

Energies

Energy Value Units
SCF Done: -1075.65391517 Eh
Zero-point correction 0.226985 Eh
Thermal correction to Energy 0.240946 Eh
Thermal correction to Enthalpy 0.241890 Eh
Thermal correction to Gibbs Free Energy 0.184200 Eh
Sum of electronic and zero-point Energies -1075.426930 Eh
Sum of electronic and thermal Energies -1075.412969 Eh
Sum of electronic and thermal Enthalpies -1075.412025 Eh
Sum of electronic and thermal Free Energies -1075.469715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2602 -0.0113 0.1286 2.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4446 -90.3890 -106.8987 7.0031 0.2304 -0.2195

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