GENERAL INFO

Title: 000236005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19Cl
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: -1270.48635743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5984 -1.3723 1.7078 2.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7280 -127.3976 -137.9183 2.2625 -6.1444 2.5169

JOB |

Energies

Energy Value Units
SCF Done: -1270.48635600 Eh
Zero-point correction 0.331156 Eh
Thermal correction to Energy 0.350736 Eh
Thermal correction to Enthalpy 0.351680 Eh
Thermal correction to Gibbs Free Energy 0.281013 Eh
Sum of electronic and zero-point Energies -1270.155200 Eh
Sum of electronic and thermal Energies -1270.135620 Eh
Sum of electronic and thermal Enthalpies -1270.134676 Eh
Sum of electronic and thermal Free Energies -1270.205343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7519 1.6335 -1.3865 2.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4911 -128.0505 -135.5687 -3.5939 6.0531 3.3849

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