GENERAL INFO

Title: 000141878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1000.52019115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4962 1.7603 0.1581 2.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4261 -87.7346 -101.3628 8.5140 -3.1628 -1.2674

JOB |

Energies

Energy Value Units
SCF Done: -1000.52017621 Eh
Zero-point correction 0.224497 Eh
Thermal correction to Energy 0.237743 Eh
Thermal correction to Enthalpy 0.238687 Eh
Thermal correction to Gibbs Free Energy 0.180746 Eh
Sum of electronic and zero-point Energies -1000.295679 Eh
Sum of electronic and thermal Energies -1000.282433 Eh
Sum of electronic and thermal Enthalpies -1000.281489 Eh
Sum of electronic and thermal Free Energies -1000.339431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6278 1.6422 0.1267 2.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3078 -86.0413 -101.3995 6.8549 -3.1503 -1.5131

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