GENERAL INFO

Title: 000083293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1165.68162312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5645 -0.6506 1.0224 1.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3489 -97.6051 -109.1774 -5.3436 5.8708 0.1200

JOB |

Energies

Energy Value Units
SCF Done: -1165.68166640 Eh
Zero-point correction 0.199240 Eh
Thermal correction to Energy 0.213476 Eh
Thermal correction to Enthalpy 0.214420 Eh
Thermal correction to Gibbs Free Energy 0.156761 Eh
Sum of electronic and zero-point Energies -1165.482427 Eh
Sum of electronic and thermal Energies -1165.468191 Eh
Sum of electronic and thermal Enthalpies -1165.467246 Eh
Sum of electronic and thermal Free Energies -1165.524905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6792 -0.5238 -0.9061 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4026 -95.9138 -108.7429 5.5220 5.2497 -0.4909

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