GENERAL INFO

Title: 000182744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 O 3
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: -1266.35453343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1694 -9.2682 2.0310 9.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3872 -133.5216 -114.6918 -3.3986 3.5823 1.4391

JOB |

Energies

Energy Value Units
SCF Done: -1266.35451852 Eh
Zero-point correction 0.286714 Eh
Thermal correction to Energy 0.304203 Eh
Thermal correction to Enthalpy 0.305147 Eh
Thermal correction to Gibbs Free Energy 0.242398 Eh
Sum of electronic and zero-point Energies -1266.067805 Eh
Sum of electronic and thermal Energies -1266.050316 Eh
Sum of electronic and thermal Enthalpies -1266.049371 Eh
Sum of electronic and thermal Free Energies -1266.112121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9599 9.2079 -2.0859 9.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1738 -134.4217 -114.5001 5.1162 -3.8862 1.6437

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