GENERAL INFO

Title: 000239518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12ClNO2
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: -938.529738841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1575 4.9051 -3.9415 6.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5938 -80.5114 -72.6021 9.2472 3.4708 -0.4904

JOB |

Energies

Energy Value Units
SCF Done: -938.529643435 Eh
Zero-point correction 0.186121 Eh
Thermal correction to Energy 0.198116 Eh
Thermal correction to Enthalpy 0.199060 Eh
Thermal correction to Gibbs Free Energy 0.146591 Eh
Sum of electronic and zero-point Energies -938.343522 Eh
Sum of electronic and thermal Energies -938.331527 Eh
Sum of electronic and thermal Enthalpies -938.330583 Eh
Sum of electronic and thermal Free Energies -938.383052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1346 -2.7853 5.6508 6.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8136 -79.3101 -73.2484 -11.4549 1.7414 3.8168

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