GENERAL INFO

Title: 000165835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 3 N 5
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: -2080.31554761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6372 1.0004 -3.2416 6.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7967 -134.1540 -156.5879 -7.7982 -3.0401 -3.1661

JOB |

Energies

Energy Value Units
SCF Done: -2080.31552013 Eh
Zero-point correction 0.247123 Eh
Thermal correction to Energy 0.267059 Eh
Thermal correction to Enthalpy 0.268004 Eh
Thermal correction to Gibbs Free Energy 0.192342 Eh
Sum of electronic and zero-point Energies -2080.068397 Eh
Sum of electronic and thermal Energies -2080.048461 Eh
Sum of electronic and thermal Enthalpies -2080.047517 Eh
Sum of electronic and thermal Free Energies -2080.123178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0162 2.3484 1.2532 6.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9047 -156.7082 -132.8654 2.4671 -7.1614 -0.1562

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