GENERAL INFO

Title: 000118592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 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: -1127.85596209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8102 -1.2430 -0.1937 1.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6235 -91.4689 -97.4227 3.7452 1.0574 0.1899

JOB |

Energies

Energy Value Units
SCF Done: -1127.85597640 Eh
Zero-point correction 0.206375 Eh
Thermal correction to Energy 0.221717 Eh
Thermal correction to Enthalpy 0.222661 Eh
Thermal correction to Gibbs Free Energy 0.162946 Eh
Sum of electronic and zero-point Energies -1127.649602 Eh
Sum of electronic and thermal Energies -1127.634260 Eh
Sum of electronic and thermal Enthalpies -1127.633316 Eh
Sum of electronic and thermal Free Energies -1127.693030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 -1.2811 0.1854 1.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6458 -91.4042 -97.5163 -4.4513 0.2561 -0.0504

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