GENERAL INFO

Title: 000222015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClO2
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: -1193.63128126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4414 -0.2207 -1.8366 4.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2556 -111.5642 -115.1855 -1.0069 0.1528 2.4568

JOB |

Energies

Energy Value Units
SCF Done: -1193.63124912 Eh
Zero-point correction 0.326975 Eh
Thermal correction to Energy 0.345617 Eh
Thermal correction to Enthalpy 0.346561 Eh
Thermal correction to Gibbs Free Energy 0.278131 Eh
Sum of electronic and zero-point Energies -1193.304274 Eh
Sum of electronic and thermal Energies -1193.285632 Eh
Sum of electronic and thermal Enthalpies -1193.284688 Eh
Sum of electronic and thermal Free Energies -1193.353119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4827 -0.2336 -1.7320 4.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2744 -111.0894 -115.4109 -0.2572 1.0512 2.2355

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