GENERAL INFO

Title: 000161343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 1 N 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: -1283.00321225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3413 -0.2653 0.0000 1.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3147 -112.1479 -142.8066 -7.8800 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1283.00310452 Eh
Zero-point correction 0.256790 Eh
Thermal correction to Energy 0.272533 Eh
Thermal correction to Enthalpy 0.273477 Eh
Thermal correction to Gibbs Free Energy 0.213577 Eh
Sum of electronic and zero-point Energies -1282.746315 Eh
Sum of electronic and thermal Energies -1282.730571 Eh
Sum of electronic and thermal Enthalpies -1282.729627 Eh
Sum of electronic and thermal Free Energies -1282.789527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3215 -0.3504 0.0000 1.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2195 -111.2983 -142.8040 6.5467 -0.0005 0.0001

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