GENERAL INFO

Title: 000184823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Cl 1 N 1 O 4
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: -1779.73789940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5120 3.7061 2.9124 4.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2537 -173.2309 -194.5418 -9.5824 -10.8193 -6.6328

JOB |

Energies

Energy Value Units
SCF Done: -1779.73781603 Eh
Zero-point correction 0.404330 Eh
Thermal correction to Energy 0.433037 Eh
Thermal correction to Enthalpy 0.433981 Eh
Thermal correction to Gibbs Free Energy 0.341085 Eh
Sum of electronic and zero-point Energies -1779.333486 Eh
Sum of electronic and thermal Energies -1779.304779 Eh
Sum of electronic and thermal Enthalpies -1779.303835 Eh
Sum of electronic and thermal Free Energies -1779.396731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9074 -4.0989 1.4270 4.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1469 -173.2346 -185.8060 -7.2065 7.8792 7.4608

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