GENERAL INFO

Title: 000135430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 1 O 4 P 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: -1657.60607882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3957 -1.7940 3.7138 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8749 -118.7726 -125.6667 -13.0237 1.7395 5.2102

JOB |

Energies

Energy Value Units
SCF Done: -1657.60608792 Eh
Zero-point correction 0.216335 Eh
Thermal correction to Energy 0.235335 Eh
Thermal correction to Enthalpy 0.236279 Eh
Thermal correction to Gibbs Free Energy 0.164186 Eh
Sum of electronic and zero-point Energies -1657.389753 Eh
Sum of electronic and thermal Energies -1657.370753 Eh
Sum of electronic and thermal Enthalpies -1657.369809 Eh
Sum of electronic and thermal Free Energies -1657.441901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4699 1.8845 -3.5361 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5670 -119.0139 -125.0011 14.8879 -0.2618 4.8860

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