GENERAL INFO

Title: 000191606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 1 O 3
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: -1128.97251242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4685 0.8173 -0.7845 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3002 -99.1639 -96.1408 19.5817 -7.7397 1.2782

JOB |

Energies

Energy Value Units
SCF Done: -1128.97251294 Eh
Zero-point correction 0.228542 Eh
Thermal correction to Energy 0.244701 Eh
Thermal correction to Enthalpy 0.245646 Eh
Thermal correction to Gibbs Free Energy 0.180635 Eh
Sum of electronic and zero-point Energies -1128.743971 Eh
Sum of electronic and thermal Energies -1128.727812 Eh
Sum of electronic and thermal Enthalpies -1128.726867 Eh
Sum of electronic and thermal Free Energies -1128.791878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3953 -1.2632 0.2038 2.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5211 -97.1667 -95.8373 -21.2432 -3.9494 -0.7877

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