GENERAL INFO

Title: 000298087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClN2O2
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: -1109.21673320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7496 -0.3282 0.7366 5.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5913 -110.3950 -92.5315 -3.1058 0.8124 1.7943

JOB |

Energies

Energy Value Units
SCF Done: -1109.21672561 Eh
Zero-point correction 0.244987 Eh
Thermal correction to Energy 0.258784 Eh
Thermal correction to Enthalpy 0.259728 Eh
Thermal correction to Gibbs Free Energy 0.203491 Eh
Sum of electronic and zero-point Energies -1108.971739 Eh
Sum of electronic and thermal Energies -1108.957942 Eh
Sum of electronic and thermal Enthalpies -1108.956998 Eh
Sum of electronic and thermal Free Energies -1109.013234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7531 0.1550 0.7646 5.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0999 -110.5674 -92.5714 -3.2139 -0.7949 -1.7536

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