GENERAL INFO

Title: 000223501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131759
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: -1075.66866390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8083 0.7565 -0.5084 2.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2406 -85.3911 -103.9651 9.2489 -4.6711 -1.4301

JOB |

Energies

Energy Value Units
SCF Done: -1075.66864496 Eh
Zero-point correction 0.226895 Eh
Thermal correction to Energy 0.240942 Eh
Thermal correction to Enthalpy 0.241887 Eh
Thermal correction to Gibbs Free Energy 0.183871 Eh
Sum of electronic and zero-point Energies -1075.441750 Eh
Sum of electronic and thermal Energies -1075.427702 Eh
Sum of electronic and thermal Enthalpies -1075.426758 Eh
Sum of electronic and thermal Free Energies -1075.484774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8819 0.6222 0.1687 2.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7385 -83.9097 -103.4119 -8.2781 -2.9356 -0.7511

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