GENERAL INFO

Title: 000264376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl
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: -1039.77788244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4859 -1.2095 1.3387 1.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6041 -98.7421 -101.8638 -2.0616 2.3281 1.8031

JOB |

Energies

Energy Value Units
SCF Done: -1039.77776523 Eh
Zero-point correction 0.251057 Eh
Thermal correction to Energy 0.265249 Eh
Thermal correction to Enthalpy 0.266193 Eh
Thermal correction to Gibbs Free Energy 0.209175 Eh
Sum of electronic and zero-point Energies -1039.526708 Eh
Sum of electronic and thermal Energies -1039.512516 Eh
Sum of electronic and thermal Enthalpies -1039.511572 Eh
Sum of electronic and thermal Free Energies -1039.568591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7101 1.3689 1.0549 1.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5350 -100.0693 -98.8697 3.3671 1.6169 -1.0656

Report data Creative Commons License
This HTML file Creative Commons License