GENERAL INFO

Title: 000246621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClO3
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: -1377.00884326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3502 0.7140 1.7545 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4996 -118.5262 -143.1461 2.5567 9.1534 -9.4026

JOB |

Energies

Energy Value Units
SCF Done: -1377.00879144 Eh
Zero-point correction 0.236976 Eh
Thermal correction to Energy 0.255079 Eh
Thermal correction to Enthalpy 0.256024 Eh
Thermal correction to Gibbs Free Energy 0.188725 Eh
Sum of electronic and zero-point Energies -1376.771815 Eh
Sum of electronic and thermal Energies -1376.753712 Eh
Sum of electronic and thermal Enthalpies -1376.752768 Eh
Sum of electronic and thermal Free Energies -1376.820066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 -0.8337 1.8670 2.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7472 -118.8119 -140.8096 4.3727 -12.9921 9.3779

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