GENERAL INFO

Title: 000069463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 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: -1074.46448937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2276 2.5509 0.0116 5.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6131 -98.7855 -95.3719 10.2885 0.0389 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -1074.46450862 Eh
Zero-point correction 0.205437 Eh
Thermal correction to Energy 0.218482 Eh
Thermal correction to Enthalpy 0.219426 Eh
Thermal correction to Gibbs Free Energy 0.163740 Eh
Sum of electronic and zero-point Energies -1074.259071 Eh
Sum of electronic and thermal Energies -1074.246027 Eh
Sum of electronic and thermal Enthalpies -1074.245083 Eh
Sum of electronic and thermal Free Energies -1074.300768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1546 -2.6956 0.0010 5.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2122 -99.6760 -95.3720 -9.6207 0.0017 0.0073

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