GENERAL INFO

Title: 000251975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO
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: -1090.52036860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9910 0.4199 -0.3489 5.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4554 -98.6819 -101.6983 -9.2655 1.1086 -1.4437

JOB |

Energies

Energy Value Units
SCF Done: -1090.52039184 Eh
Zero-point correction 0.195231 Eh
Thermal correction to Energy 0.208588 Eh
Thermal correction to Enthalpy 0.209532 Eh
Thermal correction to Gibbs Free Energy 0.155465 Eh
Sum of electronic and zero-point Energies -1090.325161 Eh
Sum of electronic and thermal Energies -1090.311804 Eh
Sum of electronic and thermal Enthalpies -1090.310860 Eh
Sum of electronic and thermal Free Energies -1090.364927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9151 -0.9666 0.3407 5.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3763 -96.4436 -101.8453 11.0194 -0.6718 -1.3473

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