GENERAL INFO

Title: 000170732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 Cl 1 N 2 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: -1832.52515018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3059 3.4967 0.9337 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5453 -185.9660 -203.4834 1.7758 -10.5786 -3.2893

JOB |

Energies

Energy Value Units
SCF Done: -1832.52527425 Eh
Zero-point correction 0.368705 Eh
Thermal correction to Energy 0.394680 Eh
Thermal correction to Enthalpy 0.395624 Eh
Thermal correction to Gibbs Free Energy 0.309660 Eh
Sum of electronic and zero-point Energies -1832.156569 Eh
Sum of electronic and thermal Energies -1832.130595 Eh
Sum of electronic and thermal Enthalpies -1832.129650 Eh
Sum of electronic and thermal Free Energies -1832.215615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8114 3.4722 -0.6879 3.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7618 -184.9700 -202.4885 1.1990 -11.7699 2.6022

Report data Creative Commons License
This HTML file Creative Commons License