GENERAL INFO

Title: 000275633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO
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: -1114.90239585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0436 -1.5146 0.2835 3.4114

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6859 -94.5192 -113.2727 -11.0930 0.0075 0.2205

JOB |

Energies

Energy Value Units
SCF Done: -1114.90239567 Eh
Zero-point correction 0.255779 Eh
Thermal correction to Energy 0.271729 Eh
Thermal correction to Enthalpy 0.272674 Eh
Thermal correction to Gibbs Free Energy 0.208967 Eh
Sum of electronic and zero-point Energies -1114.646617 Eh
Sum of electronic and thermal Energies -1114.630666 Eh
Sum of electronic and thermal Enthalpies -1114.629722 Eh
Sum of electronic and thermal Free Energies -1114.693429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0658 -1.4700 0.2807 3.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0186 -94.8739 -113.2724 -11.8134 0.5911 -0.2149

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