GENERAL INFO

Title: 000260364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO3
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: -1088.53006236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8216 0.8820 1.3620 2.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1608 -80.8608 -87.8858 -0.5721 -5.6101 1.3482

JOB |

Energies

Energy Value Units
SCF Done: -1088.53004997 Eh
Zero-point correction 0.178073 Eh
Thermal correction to Energy 0.191945 Eh
Thermal correction to Enthalpy 0.192889 Eh
Thermal correction to Gibbs Free Energy 0.135333 Eh
Sum of electronic and zero-point Energies -1088.351977 Eh
Sum of electronic and thermal Energies -1088.338105 Eh
Sum of electronic and thermal Enthalpies -1088.337161 Eh
Sum of electronic and thermal Free Energies -1088.394717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8634 -0.8015 -1.3554 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6150 -81.1348 -88.1600 0.1088 6.2283 2.0478

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