GENERAL INFO

Title: 000128093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 Cl 1 N 2 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: -1912.57865201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0907 -1.5472 -2.5350 4.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.0713 -200.5412 -201.6429 45.5145 -13.4801 0.6210

JOB |

Energies

Energy Value Units
SCF Done: -1912.57863440 Eh
Zero-point correction 0.473820 Eh
Thermal correction to Energy 0.505125 Eh
Thermal correction to Enthalpy 0.506069 Eh
Thermal correction to Gibbs Free Energy 0.405052 Eh
Sum of electronic and zero-point Energies -1912.104814 Eh
Sum of electronic and thermal Energies -1912.073509 Eh
Sum of electronic and thermal Enthalpies -1912.072565 Eh
Sum of electronic and thermal Free Energies -1912.173582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0827 -0.8782 -2.8452 4.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.6402 -198.8300 -201.0472 46.4689 -1.5195 0.1275

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