GENERAL INFO

Title: 000123403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 1 O 3
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: -1240.71049503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8718 0.9611 -0.8217 5.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5228 -105.3561 -108.9411 -7.0100 4.6631 3.7049

JOB |

Energies

Energy Value Units
SCF Done: -1240.71051866 Eh
Zero-point correction 0.200504 Eh
Thermal correction to Energy 0.216356 Eh
Thermal correction to Enthalpy 0.217300 Eh
Thermal correction to Gibbs Free Energy 0.155010 Eh
Sum of electronic and zero-point Energies -1240.510015 Eh
Sum of electronic and thermal Energies -1240.494163 Eh
Sum of electronic and thermal Enthalpies -1240.493219 Eh
Sum of electronic and thermal Free Energies -1240.555509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7949 1.3607 0.7032 5.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4928 -107.0989 -108.1578 10.4971 3.6319 -4.1068

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