GENERAL INFO

Title: 000041127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 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: -1223.33006068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9029 3.8025 0.5637 5.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6469 -127.1355 -111.6159 -3.6369 -0.1316 6.0649

JOB |

Energies

Energy Value Units
SCF Done: -1223.33006561 Eh
Zero-point correction 0.261730 Eh
Thermal correction to Energy 0.277503 Eh
Thermal correction to Enthalpy 0.278447 Eh
Thermal correction to Gibbs Free Energy 0.216606 Eh
Sum of electronic and zero-point Energies -1223.068335 Eh
Sum of electronic and thermal Energies -1223.052563 Eh
Sum of electronic and thermal Enthalpies -1223.051619 Eh
Sum of electronic and thermal Free Energies -1223.113460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6982 -3.6874 -1.6522 5.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8311 -129.2182 -109.7381 5.0803 1.7752 -0.7253

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