GENERAL INFO

Title: 000066688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1053.83589671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4889 1.7362 0.6150 1.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7468 -86.7266 -91.7423 -1.7012 -2.1346 9.4591

JOB |

Energies

Energy Value Units
SCF Done: -1053.83591832 Eh
Zero-point correction 0.225380 Eh
Thermal correction to Energy 0.240367 Eh
Thermal correction to Enthalpy 0.241312 Eh
Thermal correction to Gibbs Free Energy 0.181906 Eh
Sum of electronic and zero-point Energies -1053.610538 Eh
Sum of electronic and thermal Energies -1053.595551 Eh
Sum of electronic and thermal Enthalpies -1053.594607 Eh
Sum of electronic and thermal Free Energies -1053.654012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6852 -1.6923 -0.5468 1.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6460 -86.4580 -92.4109 4.9539 3.6661 9.0380

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