GENERAL INFO

Title: 000262997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167990
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: -1075.65499113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1716 0.7813 1.1004 3.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1135 -99.5450 -94.1713 9.2950 -1.4156 -2.9846

JOB |

Energies

Energy Value Units
SCF Done: -1075.65506631 Eh
Zero-point correction 0.227683 Eh
Thermal correction to Energy 0.242021 Eh
Thermal correction to Enthalpy 0.242965 Eh
Thermal correction to Gibbs Free Energy 0.184543 Eh
Sum of electronic and zero-point Energies -1075.427384 Eh
Sum of electronic and thermal Energies -1075.413045 Eh
Sum of electronic and thermal Enthalpies -1075.412101 Eh
Sum of electronic and thermal Free Energies -1075.470523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3592 0.3293 -0.7051 3.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3986 -97.2676 -93.5830 -6.4692 -4.2550 1.7753

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