GENERAL INFO

Title: 000062019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1437.13908020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5961 -3.1798 0.6754 4.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4006 -89.2489 -90.1386 -0.8177 3.7195 -1.6839

JOB |

Energies

Energy Value Units
SCF Done: -1437.13909659 Eh
Zero-point correction 0.203039 Eh
Thermal correction to Energy 0.217700 Eh
Thermal correction to Enthalpy 0.218644 Eh
Thermal correction to Gibbs Free Energy 0.161037 Eh
Sum of electronic and zero-point Energies -1436.936057 Eh
Sum of electronic and thermal Energies -1436.921396 Eh
Sum of electronic and thermal Enthalpies -1436.920452 Eh
Sum of electronic and thermal Free Energies -1436.978060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3402 -3.3004 -1.2012 4.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2431 -90.5816 -89.6778 0.2283 3.5451 1.3075

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