GENERAL INFO

Title: 000029979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1051.46370903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1756 -0.2000 -0.0001 1.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4365 -85.2134 -93.1489 -7.9891 0.0016 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1051.46373128 Eh
Zero-point correction 0.179632 Eh
Thermal correction to Energy 0.193099 Eh
Thermal correction to Enthalpy 0.194043 Eh
Thermal correction to Gibbs Free Energy 0.138312 Eh
Sum of electronic and zero-point Energies -1051.284099 Eh
Sum of electronic and thermal Energies -1051.270633 Eh
Sum of electronic and thermal Enthalpies -1051.269689 Eh
Sum of electronic and thermal Free Energies -1051.325419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 -0.3000 0.0001 1.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4342 -86.5275 -93.1491 6.7894 0.0017 0.0009

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