GENERAL INFO

Title: 000042082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 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: -1181.95306912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 -3.3998 -1.1736 3.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7788 -94.1207 -96.9201 -7.0549 -1.0563 -0.3867

JOB |

Energies

Energy Value Units
SCF Done: -1181.95309673 Eh
Zero-point correction 0.200853 Eh
Thermal correction to Energy 0.216660 Eh
Thermal correction to Enthalpy 0.217605 Eh
Thermal correction to Gibbs Free Energy 0.155658 Eh
Sum of electronic and zero-point Energies -1181.752244 Eh
Sum of electronic and thermal Energies -1181.736436 Eh
Sum of electronic and thermal Enthalpies -1181.735492 Eh
Sum of electronic and thermal Free Energies -1181.797439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4484 -3.0797 -1.5690 3.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8602 -92.6889 -96.4990 -7.4923 -1.7514 0.5117

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