GENERAL INFO

Title: 000292128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO2
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: -1051.50301784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3489 1.3416 -0.7390 2.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6303 -93.1920 -90.9544 -8.7181 5.1442 1.7325

JOB |

Energies

Energy Value Units
SCF Done: -1051.50300378 Eh
Zero-point correction 0.179691 Eh
Thermal correction to Energy 0.193495 Eh
Thermal correction to Enthalpy 0.194439 Eh
Thermal correction to Gibbs Free Energy 0.136891 Eh
Sum of electronic and zero-point Energies -1051.323312 Eh
Sum of electronic and thermal Energies -1051.309509 Eh
Sum of electronic and thermal Enthalpies -1051.308565 Eh
Sum of electronic and thermal Free Energies -1051.366113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4060 1.4788 -0.0083 2.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2491 -93.0549 -90.0191 10.4888 -0.0073 0.0815

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