GENERAL INFO

Title: 000048080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Cl 1 N 1 O 3
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: -1704.60163445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 1.9708 0.0721 1.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0982 -198.7184 -185.5589 16.9642 -6.6648 19.5247

JOB |

Energies

Energy Value Units
SCF Done: -1704.60156693 Eh
Zero-point correction 0.400924 Eh
Thermal correction to Energy 0.429289 Eh
Thermal correction to Enthalpy 0.430233 Eh
Thermal correction to Gibbs Free Energy 0.335653 Eh
Sum of electronic and zero-point Energies -1704.200643 Eh
Sum of electronic and thermal Energies -1704.172278 Eh
Sum of electronic and thermal Enthalpies -1704.171334 Eh
Sum of electronic and thermal Free Energies -1704.265914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3529 1.8107 -0.6983 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2454 -214.7889 -175.4123 -3.6307 3.9237 -12.3183

Report data Creative Commons License
This HTML file Creative Commons License