GENERAL INFO

Title: 000295954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO3
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: -1126.66384765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2217 -0.1000 -0.2211 3.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3856 -90.0857 -95.1472 1.7989 0.4727 -0.0838

JOB |

Energies

Energy Value Units
SCF Done: -1126.66385364 Eh
Zero-point correction 0.185065 Eh
Thermal correction to Energy 0.199565 Eh
Thermal correction to Enthalpy 0.200509 Eh
Thermal correction to Gibbs Free Energy 0.141475 Eh
Sum of electronic and zero-point Energies -1126.478789 Eh
Sum of electronic and thermal Energies -1126.464289 Eh
Sum of electronic and thermal Enthalpies -1126.463345 Eh
Sum of electronic and thermal Free Energies -1126.522378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0649 1.0220 0.0294 3.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2620 -89.2651 -95.1710 2.3659 -0.1074 0.0131

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