GENERAL INFO

Title: 000046173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 1 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.044039604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8228 -1.8161 -0.0327 13.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8738 -67.5581 -64.3182 -8.6005 0.2309 -0.0836

JOB |

Energies

Energy Value Units
SCF Done: -940.044066989 Eh
Zero-point correction 0.220032 Eh
Thermal correction to Energy 0.233114 Eh
Thermal correction to Enthalpy 0.234058 Eh
Thermal correction to Gibbs Free Energy 0.178359 Eh
Sum of electronic and zero-point Energies -939.824035 Eh
Sum of electronic and thermal Energies -939.810953 Eh
Sum of electronic and thermal Enthalpies -939.810009 Eh
Sum of electronic and thermal Free Energies -939.865708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5489 -2.2566 -0.0173 15.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2140 -68.2880 -64.3194 6.7317 0.1405 0.0368

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