GENERAL INFO

Title: 000059112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 Cl 2 N 2 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: -1651.65220542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -8.4788 -1.1192 8.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4996 -127.4951 -136.5640 1.5376 -10.6964 1.1809

JOB |

Energies

Energy Value Units
SCF Done: -1651.65219249 Eh
Zero-point correction 0.376160 Eh
Thermal correction to Energy 0.399081 Eh
Thermal correction to Enthalpy 0.400025 Eh
Thermal correction to Gibbs Free Energy 0.318795 Eh
Sum of electronic and zero-point Energies -1651.276032 Eh
Sum of electronic and thermal Energies -1651.253111 Eh
Sum of electronic and thermal Enthalpies -1651.252167 Eh
Sum of electronic and thermal Free Energies -1651.333397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 0.2940 -8.5473 8.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1473 -135.0612 -124.5003 9.5576 0.2300 -0.2799

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