GENERAL INFO

Title: 000248582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2
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: -1458.69241880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4394 -2.0200 -0.7829 3.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6640 -100.0810 -111.3266 3.1787 0.9190 6.1034

JOB |

Energies

Energy Value Units
SCF Done: -1458.69246252 Eh
Zero-point correction 0.192009 Eh
Thermal correction to Energy 0.206013 Eh
Thermal correction to Enthalpy 0.206957 Eh
Thermal correction to Gibbs Free Energy 0.148523 Eh
Sum of electronic and zero-point Energies -1458.500454 Eh
Sum of electronic and thermal Energies -1458.486450 Eh
Sum of electronic and thermal Enthalpies -1458.485506 Eh
Sum of electronic and thermal Free Energies -1458.543939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 -2.3064 -0.0272 3.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9201 -95.7619 -114.0159 -3.9014 -0.1485 -0.3913

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