GENERAL INFO

Title: 000173441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 1 O 1
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: -978.709203783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9498 0.4887 -0.7113 2.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4945 -83.8578 -85.3195 2.4967 -1.1718 6.7475

JOB |

Energies

Energy Value Units
SCF Done: -978.709203739 Eh
Zero-point correction 0.221973 Eh
Thermal correction to Energy 0.235291 Eh
Thermal correction to Enthalpy 0.236235 Eh
Thermal correction to Gibbs Free Energy 0.179458 Eh
Sum of electronic and zero-point Energies -978.487231 Eh
Sum of electronic and thermal Energies -978.473913 Eh
Sum of electronic and thermal Enthalpies -978.472968 Eh
Sum of electronic and thermal Free Energies -978.529746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0008 -0.3843 0.6286 2.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8958 -84.6161 -84.8690 -3.1019 1.3532 6.8871

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