GENERAL INFO

Title: 000145072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 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: -1052.70777188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9118 -0.6681 0.0001 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4318 -89.6919 -91.8405 10.3814 -0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1052.70774154 Eh
Zero-point correction 0.202258 Eh
Thermal correction to Energy 0.216013 Eh
Thermal correction to Enthalpy 0.216958 Eh
Thermal correction to Gibbs Free Energy 0.160858 Eh
Sum of electronic and zero-point Energies -1052.505483 Eh
Sum of electronic and thermal Energies -1052.491728 Eh
Sum of electronic and thermal Enthalpies -1052.490784 Eh
Sum of electronic and thermal Free Energies -1052.546884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8749 -0.7658 0.0001 2.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8289 -88.8193 -91.8404 10.9192 -0.0010 0.0003

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