GENERAL INFO

Title: 000108458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85972
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: -1075.63527324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6826 2.2397 2.5079 4.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9087 -95.1257 -104.6895 -7.1485 -10.2608 -3.9237

JOB |

Energies

Energy Value Units
SCF Done: -1075.63521696 Eh
Zero-point correction 0.226041 Eh
Thermal correction to Energy 0.240866 Eh
Thermal correction to Enthalpy 0.241810 Eh
Thermal correction to Gibbs Free Energy 0.183814 Eh
Sum of electronic and zero-point Energies -1075.409176 Eh
Sum of electronic and thermal Energies -1075.394351 Eh
Sum of electronic and thermal Enthalpies -1075.393407 Eh
Sum of electronic and thermal Free Energies -1075.451403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9977 1.6933 2.5774 4.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5369 -100.1888 -96.4568 7.1086 8.3704 -3.5765

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