GENERAL INFO

Title: 000238834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25ClO2
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: -1119.90465354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4385 1.8558 0.8740 2.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5431 -112.1290 -103.5401 -16.3310 -7.6306 0.6824

JOB |

Energies

Energy Value Units
SCF Done: -1119.90465069 Eh
Zero-point correction 0.358844 Eh
Thermal correction to Energy 0.377982 Eh
Thermal correction to Enthalpy 0.378926 Eh
Thermal correction to Gibbs Free Energy 0.307235 Eh
Sum of electronic and zero-point Energies -1119.545807 Eh
Sum of electronic and thermal Energies -1119.526669 Eh
Sum of electronic and thermal Enthalpies -1119.525725 Eh
Sum of electronic and thermal Free Energies -1119.597416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4844 1.9037 0.7361 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9896 -110.8172 -103.7178 -16.0323 -6.1193 1.4818

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