GENERAL INFO

Title: 000097931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 1 O 3
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: -1052.93767861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5175 0.1975 2.4761 2.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5600 -79.0691 -92.2579 0.2191 5.5166 -1.6992

JOB |

Energies

Energy Value Units
SCF Done: -1052.93770554 Eh
Zero-point correction 0.216820 Eh
Thermal correction to Energy 0.232086 Eh
Thermal correction to Enthalpy 0.233030 Eh
Thermal correction to Gibbs Free Energy 0.171914 Eh
Sum of electronic and zero-point Energies -1052.720885 Eh
Sum of electronic and thermal Energies -1052.705619 Eh
Sum of electronic and thermal Enthalpies -1052.704675 Eh
Sum of electronic and thermal Free Energies -1052.765792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4932 0.5357 -2.4306 2.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0931 -81.1635 -90.4310 -4.2312 -7.0103 -0.9701

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