GENERAL INFO

Title: 000243933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO3
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: -1087.39429233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2589 5.5494 1.4349 7.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2777 -89.9415 -83.0982 11.0654 5.1590 -3.1518

JOB |

Energies

Energy Value Units
SCF Done: -1087.39426122 Eh
Zero-point correction 0.156720 Eh
Thermal correction to Energy 0.169781 Eh
Thermal correction to Enthalpy 0.170725 Eh
Thermal correction to Gibbs Free Energy 0.114421 Eh
Sum of electronic and zero-point Energies -1087.237542 Eh
Sum of electronic and thermal Energies -1087.224480 Eh
Sum of electronic and thermal Enthalpies -1087.223536 Eh
Sum of electronic and thermal Free Energies -1087.279840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8312 -4.0967 -3.2969 7.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5783 -83.2013 -85.2881 -6.0942 -8.7373 -2.5355

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