GENERAL INFO

Title: 000026749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1127.73341370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2917 -3.3518 0.0033 6.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7219 -99.3796 -95.5911 -11.8888 0.0118 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1127.73340378 Eh
Zero-point correction 0.203950 Eh
Thermal correction to Energy 0.218333 Eh
Thermal correction to Enthalpy 0.219277 Eh
Thermal correction to Gibbs Free Energy 0.162521 Eh
Sum of electronic and zero-point Energies -1127.529454 Eh
Sum of electronic and thermal Energies -1127.515070 Eh
Sum of electronic and thermal Enthalpies -1127.514126 Eh
Sum of electronic and thermal Free Energies -1127.570883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4673 4.3918 0.0003 6.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2670 -106.4485 -95.5912 11.9384 -0.0011 -0.0023

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