GENERAL INFO

Title: 000210194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 1 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: -1455.06005733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 -0.1305 0.2351 0.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7508 -137.3304 -158.9647 2.9105 1.3595 1.4005

JOB |

Energies

Energy Value Units
SCF Done: -1455.05996709 Eh
Zero-point correction 0.346252 Eh
Thermal correction to Energy 0.368551 Eh
Thermal correction to Enthalpy 0.369495 Eh
Thermal correction to Gibbs Free Energy 0.292983 Eh
Sum of electronic and zero-point Energies -1454.713715 Eh
Sum of electronic and thermal Energies -1454.691416 Eh
Sum of electronic and thermal Enthalpies -1454.690472 Eh
Sum of electronic and thermal Free Energies -1454.766984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3128 -0.1439 -0.2702 0.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8747 -136.4211 -158.9251 -3.2034 -0.0352 2.0349

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