GENERAL INFO

Title: 000212118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21ClN2O3
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: -1758.71987774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1034 4.6184 -1.8315 5.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7322 -191.3704 -188.3843 -3.7628 -1.2430 -0.7061

JOB |

Energies

Energy Value Units
SCF Done: -1758.71990423 Eh
Zero-point correction 0.397386 Eh
Thermal correction to Energy 0.424286 Eh
Thermal correction to Enthalpy 0.425230 Eh
Thermal correction to Gibbs Free Energy 0.337119 Eh
Sum of electronic and zero-point Energies -1758.322519 Eh
Sum of electronic and thermal Energies -1758.295618 Eh
Sum of electronic and thermal Enthalpies -1758.294674 Eh
Sum of electronic and thermal Free Energies -1758.382785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7041 5.0225 1.3341 5.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4501 -191.2686 -188.9286 5.5272 -1.2645 0.7220

Report data Creative Commons License
This HTML file Creative Commons License