GENERAL INFO

Title: 000210199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 2 N 2 O 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: -1914.43895304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4386 2.0465 -0.1270 2.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2395 -157.3364 -170.2265 8.1553 0.9951 -0.3527

JOB |

Energies

Energy Value Units
SCF Done: -1914.43894389 Eh
Zero-point correction 0.336339 Eh
Thermal correction to Energy 0.360062 Eh
Thermal correction to Enthalpy 0.361007 Eh
Thermal correction to Gibbs Free Energy 0.280737 Eh
Sum of electronic and zero-point Energies -1914.102605 Eh
Sum of electronic and thermal Energies -1914.078881 Eh
Sum of electronic and thermal Enthalpies -1914.077937 Eh
Sum of electronic and thermal Free Energies -1914.158207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2548 2.0809 -0.0049 2.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6658 -158.0215 -170.2232 5.9705 1.4957 0.5033

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