GENERAL INFO

Title: 000223555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO
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: -1075.66490040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6884 -0.5843 0.4516 2.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5105 -97.1498 -106.4809 12.6710 5.3445 1.2349

JOB |

Energies

Energy Value Units
SCF Done: -1075.66487589 Eh
Zero-point correction 0.227995 Eh
Thermal correction to Energy 0.242466 Eh
Thermal correction to Enthalpy 0.243411 Eh
Thermal correction to Gibbs Free Energy 0.182769 Eh
Sum of electronic and zero-point Energies -1075.436881 Eh
Sum of electronic and thermal Energies -1075.422409 Eh
Sum of electronic and thermal Enthalpies -1075.421465 Eh
Sum of electronic and thermal Free Energies -1075.482107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7271 0.3908 0.4288 2.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3638 -95.2136 -106.5578 12.5548 -5.3033 -1.4752

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