GENERAL INFO

Title: 000079821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 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: -1077.81161800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0774 0.3572 2.2836 2.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9608 -102.9438 -103.9836 -1.0376 -1.2171 -11.8999

JOB |

Energies

Energy Value Units
SCF Done: -1077.81163770 Eh
Zero-point correction 0.257920 Eh
Thermal correction to Energy 0.273124 Eh
Thermal correction to Enthalpy 0.274068 Eh
Thermal correction to Gibbs Free Energy 0.213464 Eh
Sum of electronic and zero-point Energies -1077.553717 Eh
Sum of electronic and thermal Energies -1077.538514 Eh
Sum of electronic and thermal Enthalpies -1077.537569 Eh
Sum of electronic and thermal Free Energies -1077.598173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4066 -0.1221 -2.2737 2.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0609 -97.9720 -106.2578 1.8466 -5.6606 8.8524

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