GENERAL INFO

Title: 000151619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 1 N 2 O 2
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: -1527.84181581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3758 -3.2467 0.1716 3.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6045 -132.2859 -159.3838 -12.1708 1.5088 4.2304

JOB |

Energies

Energy Value Units
SCF Done: -1527.84184377 Eh
Zero-point correction 0.306909 Eh
Thermal correction to Energy 0.327909 Eh
Thermal correction to Enthalpy 0.328853 Eh
Thermal correction to Gibbs Free Energy 0.256668 Eh
Sum of electronic and zero-point Energies -1527.534935 Eh
Sum of electronic and thermal Energies -1527.513935 Eh
Sum of electronic and thermal Enthalpies -1527.512991 Eh
Sum of electronic and thermal Free Energies -1527.585176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4919 3.2227 0.2890 3.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0427 -131.3662 -159.6365 -9.4824 -1.8962 -3.0915

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