GENERAL INFO

Title: 000280873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14Cl2N2
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: -1836.84765010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1707 1.4537 -0.1139 1.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3781 -159.0791 -157.8382 -1.9480 -1.1553 -8.3641

JOB |

Energies

Energy Value Units
SCF Done: -1836.84764919 Eh
Zero-point correction 0.288098 Eh
Thermal correction to Energy 0.308659 Eh
Thermal correction to Enthalpy 0.309603 Eh
Thermal correction to Gibbs Free Energy 0.235506 Eh
Sum of electronic and zero-point Energies -1836.559551 Eh
Sum of electronic and thermal Energies -1836.538990 Eh
Sum of electronic and thermal Enthalpies -1836.538046 Eh
Sum of electronic and thermal Free Energies -1836.612143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1225 -1.4952 0.0383 1.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5488 -158.2628 -158.2539 2.9154 1.4604 -8.2981

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