GENERAL INFO

Title: 000033639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 Cl 2 N 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: -1423.00030991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0072 2.0704 2.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8336 -100.5892 -99.7953 8.9594 -0.0625 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1423.00030739 Eh
Zero-point correction 0.313699 Eh
Thermal correction to Energy 0.332464 Eh
Thermal correction to Enthalpy 0.333408 Eh
Thermal correction to Gibbs Free Energy 0.261730 Eh
Sum of electronic and zero-point Energies -1422.686609 Eh
Sum of electronic and thermal Energies -1422.667844 Eh
Sum of electronic and thermal Enthalpies -1422.666900 Eh
Sum of electronic and thermal Free Energies -1422.738577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0024 2.0704 2.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9741 -100.4486 -99.5473 8.3553 -0.0106 0.0005

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