GENERAL INFO

Title: 000259021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClFO3
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: -1399.98594784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2398 -3.4897 0.4539 6.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2296 -128.6558 -127.3084 -0.3521 -0.8262 -1.0770

JOB |

Energies

Energy Value Units
SCF Done: -1399.98596218 Eh
Zero-point correction 0.216035 Eh
Thermal correction to Energy 0.233212 Eh
Thermal correction to Enthalpy 0.234156 Eh
Thermal correction to Gibbs Free Energy 0.168236 Eh
Sum of electronic and zero-point Energies -1399.769927 Eh
Sum of electronic and thermal Energies -1399.752750 Eh
Sum of electronic and thermal Enthalpies -1399.751806 Eh
Sum of electronic and thermal Free Energies -1399.817726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4212 3.2264 0.2031 6.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4528 -127.6570 -127.6878 1.0478 0.5241 -1.5625

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