GENERAL INFO

Title: 000280916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl
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: -963.627302425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2577 -0.1644 2.1176 2.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6032 -84.0839 -96.3750 0.1178 0.1157 1.4015

JOB |

Energies

Energy Value Units
SCF Done: -963.627297733 Eh
Zero-point correction 0.242563 Eh
Thermal correction to Energy 0.254929 Eh
Thermal correction to Enthalpy 0.255873 Eh
Thermal correction to Gibbs Free Energy 0.203159 Eh
Sum of electronic and zero-point Energies -963.384734 Eh
Sum of electronic and thermal Energies -963.372369 Eh
Sum of electronic and thermal Enthalpies -963.371425 Eh
Sum of electronic and thermal Free Energies -963.424139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3086 0.1505 -2.1118 2.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5117 -84.0660 -95.6911 -0.1060 -0.0611 1.2881

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