GENERAL INFO

Title: 000284923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClN2O2
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: -993.845392628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4405 2.4732 0.0616 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5660 -89.0524 -78.4746 -4.7620 1.1473 -0.2846

JOB |

Energies

Energy Value Units
SCF Done: -993.845371657 Eh
Zero-point correction 0.202556 Eh
Thermal correction to Energy 0.216455 Eh
Thermal correction to Enthalpy 0.217399 Eh
Thermal correction to Gibbs Free Energy 0.157636 Eh
Sum of electronic and zero-point Energies -993.642816 Eh
Sum of electronic and thermal Energies -993.628917 Eh
Sum of electronic and thermal Enthalpies -993.627973 Eh
Sum of electronic and thermal Free Energies -993.687736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3702 -2.3371 0.8457 2.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2341 -88.5324 -80.0021 -4.1836 0.1642 3.9738

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