GENERAL INFO

Title: 000226701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23Cl
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: -1082.62744954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5618 0.6632 1.7886 3.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7688 -106.0650 -114.4747 3.8677 9.0297 -2.3363

JOB |

Energies

Energy Value Units
SCF Done: -1082.62742123 Eh
Zero-point correction 0.345535 Eh
Thermal correction to Energy 0.363865 Eh
Thermal correction to Enthalpy 0.364809 Eh
Thermal correction to Gibbs Free Energy 0.299945 Eh
Sum of electronic and zero-point Energies -1082.281886 Eh
Sum of electronic and thermal Energies -1082.263556 Eh
Sum of electronic and thermal Enthalpies -1082.262612 Eh
Sum of electronic and thermal Free Energies -1082.327476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6890 -0.5327 -1.6390 3.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7291 -105.6536 -113.2488 -3.1078 -8.2572 -1.6137

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