GENERAL INFO

Title: 000057417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 2 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: -1513.40099648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7675 -0.1607 -3.2084 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2813 -111.5294 -100.4360 -0.3458 2.5444 9.4352

JOB |

Energies

Energy Value Units
SCF Done: -1513.40098979 Eh
Zero-point correction 0.229701 Eh
Thermal correction to Energy 0.246745 Eh
Thermal correction to Enthalpy 0.247690 Eh
Thermal correction to Gibbs Free Energy 0.181899 Eh
Sum of electronic and zero-point Energies -1513.171288 Eh
Sum of electronic and thermal Energies -1513.154244 Eh
Sum of electronic and thermal Enthalpies -1513.153300 Eh
Sum of electronic and thermal Free Energies -1513.219090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9490 0.2720 -3.0937 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8924 -113.7195 -96.8883 -6.7004 3.1474 3.8998

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