GENERAL INFO

Title: 000021494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14296
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: -1074.47563156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9220 -2.3332 1.3709 3.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0338 -101.0612 -101.7678 -7.2427 -0.0991 1.9806

JOB |

Energies

Energy Value Units
SCF Done: -1074.47564028 Eh
Zero-point correction 0.204899 Eh
Thermal correction to Energy 0.218187 Eh
Thermal correction to Enthalpy 0.219131 Eh
Thermal correction to Gibbs Free Energy 0.163574 Eh
Sum of electronic and zero-point Energies -1074.270742 Eh
Sum of electronic and thermal Energies -1074.257453 Eh
Sum of electronic and thermal Enthalpies -1074.256509 Eh
Sum of electronic and thermal Free Energies -1074.312066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6555 -2.9649 0.1391 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6044 -102.4942 -100.3299 -8.0568 -2.8842 0.7492

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