GENERAL INFO

Title: 000232365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO3
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: -1127.82073731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3621 0.3079 0.3626 0.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5816 -93.1740 -94.5002 -5.9945 -4.3136 1.5000

JOB |

Energies

Energy Value Units
SCF Done: -1127.82067015 Eh
Zero-point correction 0.207082 Eh
Thermal correction to Energy 0.222305 Eh
Thermal correction to Enthalpy 0.223249 Eh
Thermal correction to Gibbs Free Energy 0.161663 Eh
Sum of electronic and zero-point Energies -1127.613588 Eh
Sum of electronic and thermal Energies -1127.598365 Eh
Sum of electronic and thermal Enthalpies -1127.597421 Eh
Sum of electronic and thermal Free Energies -1127.659007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3388 -0.3359 -0.3607 0.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4195 -92.1402 -94.9026 3.5765 5.1450 1.9313

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