GENERAL INFO

Title: 000232915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12ClNO3
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: -1051.73219650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5035 -1.3271 3.2377 5.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4722 -94.9057 -80.2971 3.1648 -6.6059 1.1790

JOB |

Energies

Energy Value Units
SCF Done: -1051.73218904 Eh
Zero-point correction 0.196423 Eh
Thermal correction to Energy 0.210487 Eh
Thermal correction to Enthalpy 0.211431 Eh
Thermal correction to Gibbs Free Energy 0.152224 Eh
Sum of electronic and zero-point Energies -1051.535766 Eh
Sum of electronic and thermal Energies -1051.521702 Eh
Sum of electronic and thermal Enthalpies -1051.520758 Eh
Sum of electronic and thermal Free Energies -1051.579965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4980 -1.3076 3.2529 5.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7565 -95.1283 -80.1940 2.1546 -5.2024 2.6970

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