GENERAL INFO

Title: 000003347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2036
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: -1704.59719947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 1.0622 4.5454 4.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9184 -172.9244 -193.8648 3.7528 -4.4250 6.5137

JOB |

Energies

Energy Value Units
SCF Done: -1704.59711308 Eh
Zero-point correction 0.400588 Eh
Thermal correction to Energy 0.429078 Eh
Thermal correction to Enthalpy 0.430022 Eh
Thermal correction to Gibbs Free Energy 0.335600 Eh
Sum of electronic and zero-point Energies -1704.196525 Eh
Sum of electronic and thermal Energies -1704.168036 Eh
Sum of electronic and thermal Enthalpies -1704.167091 Eh
Sum of electronic and thermal Free Energies -1704.261513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0844 -1.1852 -4.3846 4.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9044 -176.5710 -194.3512 -3.5547 1.3345 6.7980

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