GENERAL INFO

Title: 000070148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 2 N 1
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: -1366.53443973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5326 -0.2241 -0.2042 3.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5677 -113.7316 -93.0971 -2.3809 -0.7042 -1.2375

JOB |

Energies

Energy Value Units
SCF Done: -1366.53444094 Eh
Zero-point correction 0.277516 Eh
Thermal correction to Energy 0.292217 Eh
Thermal correction to Enthalpy 0.293162 Eh
Thermal correction to Gibbs Free Energy 0.233790 Eh
Sum of electronic and zero-point Energies -1366.256925 Eh
Sum of electronic and thermal Energies -1366.242223 Eh
Sum of electronic and thermal Enthalpies -1366.241279 Eh
Sum of electronic and thermal Free Energies -1366.300651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5190 -0.3528 -0.2476 3.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9459 -113.4476 -93.1143 -3.2336 -0.7111 -1.3709

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