GENERAL INFO

Title: 000028839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1184.07293093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0527 2.8630 -0.2457 3.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9116 -126.3660 -105.1266 -8.7343 -2.2331 7.2634

JOB |

Energies

Energy Value Units
SCF Done: -1184.07292447 Eh
Zero-point correction 0.233126 Eh
Thermal correction to Energy 0.248143 Eh
Thermal correction to Enthalpy 0.249087 Eh
Thermal correction to Gibbs Free Energy 0.188695 Eh
Sum of electronic and zero-point Energies -1183.839799 Eh
Sum of electronic and thermal Energies -1183.824782 Eh
Sum of electronic and thermal Enthalpies -1183.823837 Eh
Sum of electronic and thermal Free Energies -1183.884229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6987 -3.0667 -0.4210 3.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7916 -127.1304 -103.4342 12.0864 3.8126 0.4430

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