GENERAL INFO

Title: 000030631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1051.51318012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7839 0.1535 1.7836 3.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0366 -74.6137 -89.8985 -7.4899 -3.1211 -2.5107

JOB |

Energies

Energy Value Units
SCF Done: -1051.51315675 Eh
Zero-point correction 0.180933 Eh
Thermal correction to Energy 0.193594 Eh
Thermal correction to Enthalpy 0.194538 Eh
Thermal correction to Gibbs Free Energy 0.142188 Eh
Sum of electronic and zero-point Energies -1051.332223 Eh
Sum of electronic and thermal Energies -1051.319563 Eh
Sum of electronic and thermal Enthalpies -1051.318619 Eh
Sum of electronic and thermal Free Energies -1051.370969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6903 -0.1297 1.9241 3.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7914 -73.8104 -90.4341 -5.9972 -5.6008 -1.1841

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