GENERAL INFO

Title: 000040457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 2 N 2 O 3
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: -1837.57294154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0347 1.0710 -1.2657 3.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1411 -150.8418 -154.5963 -14.8110 -7.9022 0.9912

JOB |

Energies

Energy Value Units
SCF Done: -1837.57290957 Eh
Zero-point correction 0.331273 Eh
Thermal correction to Energy 0.355416 Eh
Thermal correction to Enthalpy 0.356361 Eh
Thermal correction to Gibbs Free Energy 0.272430 Eh
Sum of electronic and zero-point Energies -1837.241636 Eh
Sum of electronic and thermal Energies -1837.217493 Eh
Sum of electronic and thermal Enthalpies -1837.216549 Eh
Sum of electronic and thermal Free Energies -1837.300479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6394 1.5162 -1.6403 3.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8781 -153.1984 -146.4697 -11.2555 -8.6271 5.1447

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