GENERAL INFO

Title: 000253989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClP
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: -1342.27120497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6574 2.5961 1.0185 2.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0662 -110.1556 -113.0775 -9.5939 -3.4582 -8.5864

JOB |

Energies

Energy Value Units
SCF Done: -1342.27114307 Eh
Zero-point correction 0.235983 Eh
Thermal correction to Energy 0.251454 Eh
Thermal correction to Enthalpy 0.252398 Eh
Thermal correction to Gibbs Free Energy 0.189296 Eh
Sum of electronic and zero-point Energies -1342.035160 Eh
Sum of electronic and thermal Energies -1342.019689 Eh
Sum of electronic and thermal Enthalpies -1342.018745 Eh
Sum of electronic and thermal Free Energies -1342.081847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3872 2.4984 0.2052 2.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2072 -108.1253 -106.2867 12.2483 -1.4961 5.5422

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