GENERAL INFO

Title: 000223500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131760
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: -1075.66894914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1633 -0.7177 0.4695 4.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8222 -87.1318 -103.6060 10.1393 6.7603 2.0666

JOB |

Energies

Energy Value Units
SCF Done: -1075.66895658 Eh
Zero-point correction 0.227178 Eh
Thermal correction to Energy 0.241915 Eh
Thermal correction to Enthalpy 0.242859 Eh
Thermal correction to Gibbs Free Energy 0.183495 Eh
Sum of electronic and zero-point Energies -1075.441778 Eh
Sum of electronic and thermal Energies -1075.427042 Eh
Sum of electronic and thermal Enthalpies -1075.426098 Eh
Sum of electronic and thermal Free Energies -1075.485462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2028 -0.5384 0.3363 4.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9303 -87.5099 -103.1976 11.3328 4.4662 -0.1728

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