GENERAL INFO

Title: 000176531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 2 N 2 O 4
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: -1910.32041967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1381 -1.6508 -0.2960 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4134 -158.2548 -146.9649 -7.3347 -0.8148 -1.7189

JOB |

Energies

Energy Value Units
SCF Done: -1910.32040473 Eh
Zero-point correction 0.288811 Eh
Thermal correction to Energy 0.312242 Eh
Thermal correction to Enthalpy 0.313186 Eh
Thermal correction to Gibbs Free Energy 0.231496 Eh
Sum of electronic and zero-point Energies -1910.031594 Eh
Sum of electronic and thermal Energies -1910.008163 Eh
Sum of electronic and thermal Enthalpies -1910.007218 Eh
Sum of electronic and thermal Free Energies -1910.088909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1114 1.6395 0.4309 2.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9892 -158.3162 -147.2516 7.5603 1.3002 -2.4986

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