GENERAL INFO

Title: 000216604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO2
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: -1090.73270122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1608 -3.5638 -0.6731 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8038 -93.5787 -90.7240 12.9344 -4.1666 0.3504

JOB |

Energies

Energy Value Units
SCF Done: -1090.73272553 Eh
Zero-point correction 0.210945 Eh
Thermal correction to Energy 0.224372 Eh
Thermal correction to Enthalpy 0.225316 Eh
Thermal correction to Gibbs Free Energy 0.169705 Eh
Sum of electronic and zero-point Energies -1090.521780 Eh
Sum of electronic and thermal Energies -1090.508353 Eh
Sum of electronic and thermal Enthalpies -1090.507409 Eh
Sum of electronic and thermal Free Energies -1090.563021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1320 3.5801 0.5887 3.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7938 -95.5678 -90.5211 -15.3516 3.7540 0.5410

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