GENERAL INFO

Title: 000079380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1126.64645914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6619 5.7114 -0.0223 6.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2909 -97.7210 -95.4528 -17.3513 0.1059 -0.4993

JOB |

Energies

Energy Value Units
SCF Done: -1126.64646618 Eh
Zero-point correction 0.184137 Eh
Thermal correction to Energy 0.198875 Eh
Thermal correction to Enthalpy 0.199819 Eh
Thermal correction to Gibbs Free Energy 0.139971 Eh
Sum of electronic and zero-point Energies -1126.462329 Eh
Sum of electronic and thermal Energies -1126.447591 Eh
Sum of electronic and thermal Enthalpies -1126.446647 Eh
Sum of electronic and thermal Free Energies -1126.506495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5258 5.7729 -0.0015 6.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7849 -97.2883 -95.4539 18.8731 -0.0021 -0.0457

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