GENERAL INFO

Title: 000245122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13Cl
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: -1228.85640390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8266 -0.3575 -0.0021 1.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7293 -116.9836 -127.4496 0.6064 -0.0064 0.0939

JOB |

Energies

Energy Value Units
SCF Done: -1228.85641531 Eh
Zero-point correction 0.259435 Eh
Thermal correction to Energy 0.274798 Eh
Thermal correction to Enthalpy 0.275742 Eh
Thermal correction to Gibbs Free Energy 0.215732 Eh
Sum of electronic and zero-point Energies -1228.596980 Eh
Sum of electronic and thermal Energies -1228.581617 Eh
Sum of electronic and thermal Enthalpies -1228.580673 Eh
Sum of electronic and thermal Free Energies -1228.640683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8105 -0.4324 -0.0004 1.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1598 -116.9502 -127.4507 0.2424 -0.0135 0.0112

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