GENERAL INFO

Title: 000038592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 Cl 2 N 1 O 5
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: -2241.67563080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4581 -0.7278 -0.3152 4.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5035 -180.9688 -195.2195 2.1860 -8.5676 -4.3985

JOB |

Energies

Energy Value Units
SCF Done: -2241.67560953 Eh
Zero-point correction 0.455345 Eh
Thermal correction to Energy 0.488328 Eh
Thermal correction to Enthalpy 0.489272 Eh
Thermal correction to Gibbs Free Energy 0.387046 Eh
Sum of electronic and zero-point Energies -2241.220264 Eh
Sum of electronic and thermal Energies -2241.187281 Eh
Sum of electronic and thermal Enthalpies -2241.186337 Eh
Sum of electronic and thermal Free Energies -2241.288563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5024 0.4755 0.0335 4.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7052 -181.4187 -193.7111 2.4202 9.4605 4.3751

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