GENERAL INFO

Title: 000109176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1400.24341027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7650 -1.5316 -0.6573 4.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7793 -87.0270 -88.7246 6.7702 -12.1718 -1.6195

JOB |

Energies

Energy Value Units
SCF Done: -1400.24343271 Eh
Zero-point correction 0.219267 Eh
Thermal correction to Energy 0.234722 Eh
Thermal correction to Enthalpy 0.235666 Eh
Thermal correction to Gibbs Free Energy 0.173995 Eh
Sum of electronic and zero-point Energies -1400.024166 Eh
Sum of electronic and thermal Energies -1400.008711 Eh
Sum of electronic and thermal Enthalpies -1400.007766 Eh
Sum of electronic and thermal Free Energies -1400.069438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4436 2.1493 -0.6903 4.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1761 -88.5066 -81.9828 1.4707 11.3464 0.2603

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