GENERAL INFO

Title: 000276538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18ClNO2
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: -1056.18758381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7325 -0.0384 -0.3820 4.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6795 -88.5508 -98.2343 0.0480 -1.0256 -0.2903

JOB |

Energies

Energy Value Units
SCF Done: -1056.18753291 Eh
Zero-point correction 0.268629 Eh
Thermal correction to Energy 0.284032 Eh
Thermal correction to Enthalpy 0.284976 Eh
Thermal correction to Gibbs Free Energy 0.225986 Eh
Sum of electronic and zero-point Energies -1055.918904 Eh
Sum of electronic and thermal Energies -1055.903501 Eh
Sum of electronic and thermal Enthalpies -1055.902557 Eh
Sum of electronic and thermal Free Energies -1055.961547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7426 -0.2241 0.0072 4.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8461 -98.2669 -88.5419 -2.0844 0.0310 -0.0317

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