GENERAL INFO

Title: 000214143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24ClNO
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: -1174.92830057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7230 2.1071 -0.8707 3.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3114 -117.5994 -115.5649 -8.0501 1.4424 -0.0570

JOB |

Energies

Energy Value Units
SCF Done: -1174.92831334 Eh
Zero-point correction 0.357847 Eh
Thermal correction to Energy 0.379020 Eh
Thermal correction to Enthalpy 0.379964 Eh
Thermal correction to Gibbs Free Energy 0.306952 Eh
Sum of electronic and zero-point Energies -1174.570466 Eh
Sum of electronic and thermal Energies -1174.549293 Eh
Sum of electronic and thermal Enthalpies -1174.548349 Eh
Sum of electronic and thermal Free Energies -1174.621362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8227 2.1447 -0.2085 3.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3918 -116.6654 -115.6924 -7.9111 -0.7201 -1.2152

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