GENERAL INFO

Title: 000276883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO2
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: -1127.62224934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9299 3.1412 -0.2548 3.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0605 -103.5625 -103.7780 2.5685 -1.4143 0.3068

JOB |

Energies

Energy Value Units
SCF Done: -1127.62231388 Eh
Zero-point correction 0.193106 Eh
Thermal correction to Energy 0.207322 Eh
Thermal correction to Enthalpy 0.208266 Eh
Thermal correction to Gibbs Free Energy 0.150351 Eh
Sum of electronic and zero-point Energies -1127.429208 Eh
Sum of electronic and thermal Energies -1127.414992 Eh
Sum of electronic and thermal Enthalpies -1127.414048 Eh
Sum of electronic and thermal Free Energies -1127.471963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3882 3.4253 -0.0266 3.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2683 -103.0633 -103.8636 6.3953 -0.1485 0.0963

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