GENERAL INFO

Title: 000131780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1874.51093383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9724 -1.7241 1.9867 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6147 -174.7970 -183.2461 1.5560 3.6323 -7.4546

JOB |

Energies

Energy Value Units
SCF Done: -1874.51091122 Eh
Zero-point correction 0.464800 Eh
Thermal correction to Energy 0.498181 Eh
Thermal correction to Enthalpy 0.499125 Eh
Thermal correction to Gibbs Free Energy 0.393191 Eh
Sum of electronic and zero-point Energies -1874.046111 Eh
Sum of electronic and thermal Energies -1874.012730 Eh
Sum of electronic and thermal Enthalpies -1874.011786 Eh
Sum of electronic and thermal Free Energies -1874.117721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1735 -0.5103 2.4949 2.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5895 -188.6788 -174.0240 1.8774 2.7709 4.8929

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