GENERAL INFO

Title: 000023265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 1 O 1
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: -1090.51644546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8428 4.6991 1.3430 4.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8560 -98.2008 -103.1991 -5.6086 -0.7602 0.4427

JOB |

Energies

Energy Value Units
SCF Done: -1090.51641861 Eh
Zero-point correction 0.194947 Eh
Thermal correction to Energy 0.208384 Eh
Thermal correction to Enthalpy 0.209328 Eh
Thermal correction to Gibbs Free Energy 0.152733 Eh
Sum of electronic and zero-point Energies -1090.321472 Eh
Sum of electronic and thermal Energies -1090.308034 Eh
Sum of electronic and thermal Enthalpies -1090.307090 Eh
Sum of electronic and thermal Free Energies -1090.363686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6254 -4.5702 -1.8216 4.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7687 -95.8052 -103.3286 5.8396 0.2339 0.9371

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