GENERAL INFO

Title: 000253592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14ClN
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: -1284.15333988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0405 1.3238 0.0002 4.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9820 -119.2466 -126.5913 -3.8582 0.0058 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1284.15331593 Eh
Zero-point correction 0.276355 Eh
Thermal correction to Energy 0.292229 Eh
Thermal correction to Enthalpy 0.293173 Eh
Thermal correction to Gibbs Free Energy 0.231958 Eh
Sum of electronic and zero-point Energies -1283.876961 Eh
Sum of electronic and thermal Energies -1283.861087 Eh
Sum of electronic and thermal Enthalpies -1283.860143 Eh
Sum of electronic and thermal Free Energies -1283.921358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9847 -1.4846 0.0002 4.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4532 -119.1296 -126.5911 -3.1003 -0.0063 -0.0083

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