GENERAL INFO

Title: 000012636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 2
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: -1052.69623876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 -0.5797 -1.6641 1.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2470 -85.8023 -94.7014 -1.3567 6.9548 1.6660

JOB |

Energies

Energy Value Units
SCF Done: -1052.69621849 Eh
Zero-point correction 0.201170 Eh
Thermal correction to Energy 0.216304 Eh
Thermal correction to Enthalpy 0.217248 Eh
Thermal correction to Gibbs Free Energy 0.157527 Eh
Sum of electronic and zero-point Energies -1052.495049 Eh
Sum of electronic and thermal Energies -1052.479915 Eh
Sum of electronic and thermal Enthalpies -1052.478971 Eh
Sum of electronic and thermal Free Energies -1052.538691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 -0.6446 -1.6403 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1523 -85.5265 -94.7386 -0.4016 6.6841 1.8102

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