GENERAL INFO

Title: 000091010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 Cl 2 N 2 O 1
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: -2071.34966691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8182 2.3049 -0.0675 2.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2171 -188.6958 -176.0167 -18.0163 6.6122 -5.3096

JOB |

Energies

Energy Value Units
SCF Done: -2071.34963801 Eh
Zero-point correction 0.450029 Eh
Thermal correction to Energy 0.477806 Eh
Thermal correction to Enthalpy 0.478750 Eh
Thermal correction to Gibbs Free Energy 0.385166 Eh
Sum of electronic and zero-point Energies -2070.899609 Eh
Sum of electronic and thermal Energies -2070.871833 Eh
Sum of electronic and thermal Enthalpies -2070.870888 Eh
Sum of electronic and thermal Free Energies -2070.964472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7309 2.3691 -0.1091 2.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0718 -187.0188 -175.7929 -15.4104 6.0536 -5.5645

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