GENERAL INFO

Title: 000075765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 2
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: -1013.44679819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8212 -1.5682 0.3743 4.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5795 -78.9440 -85.3616 -6.9433 1.8146 -1.5701

JOB |

Energies

Energy Value Units
SCF Done: -1013.44677344 Eh
Zero-point correction 0.173957 Eh
Thermal correction to Energy 0.187418 Eh
Thermal correction to Enthalpy 0.188362 Eh
Thermal correction to Gibbs Free Energy 0.132082 Eh
Sum of electronic and zero-point Energies -1013.272817 Eh
Sum of electronic and thermal Energies -1013.259356 Eh
Sum of electronic and thermal Enthalpies -1013.258411 Eh
Sum of electronic and thermal Free Energies -1013.314691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7135 -1.8458 0.0574 4.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2481 -77.4792 -85.7169 -8.3688 0.1693 0.1043

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