GENERAL INFO

Title: 000042819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29654
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: -1052.70488127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7227 -4.1165 5.6258 7.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4805 -89.6614 -93.7145 -2.0456 1.5913 -1.2451

JOB |

Energies

Energy Value Units
SCF Done: -1052.70488591 Eh
Zero-point correction 0.201889 Eh
Thermal correction to Energy 0.216571 Eh
Thermal correction to Enthalpy 0.217516 Eh
Thermal correction to Gibbs Free Energy 0.158912 Eh
Sum of electronic and zero-point Energies -1052.502997 Eh
Sum of electronic and thermal Energies -1052.488315 Eh
Sum of electronic and thermal Enthalpies -1052.487370 Eh
Sum of electronic and thermal Free Energies -1052.545974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2952 7.1703 0.2538 7.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3261 -83.0247 -92.2927 -2.0522 -0.5161 -0.5168

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