GENERAL INFO

Title: 000249176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2
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: -1568.02800904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7723 -106.6207 -123.7388 18.0625 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1568.02802761 Eh
Zero-point correction 0.200513 Eh
Thermal correction to Energy 0.216450 Eh
Thermal correction to Enthalpy 0.217394 Eh
Thermal correction to Gibbs Free Energy 0.154063 Eh
Sum of electronic and zero-point Energies -1567.827515 Eh
Sum of electronic and thermal Energies -1567.811578 Eh
Sum of electronic and thermal Enthalpies -1567.810633 Eh
Sum of electronic and thermal Free Energies -1567.873964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2129 -104.1763 -123.7376 -16.7534 0.0005 -0.0003

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