GENERAL INFO

Title: 000113053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1707.17129402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1250 -2.0493 -1.4733 8.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7741 -176.4958 -196.5154 -0.5948 -6.2210 -10.7596

JOB |

Energies

Energy Value Units
SCF Done: -1707.17130445 Eh
Zero-point correction 0.459150 Eh
Thermal correction to Energy 0.489496 Eh
Thermal correction to Enthalpy 0.490440 Eh
Thermal correction to Gibbs Free Energy 0.396425 Eh
Sum of electronic and zero-point Energies -1706.712155 Eh
Sum of electronic and thermal Energies -1706.681809 Eh
Sum of electronic and thermal Enthalpies -1706.680865 Eh
Sum of electronic and thermal Free Energies -1706.774879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3985 1.0181 0.9006 8.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1601 -196.1246 -178.5958 9.9353 -1.7108 -12.0156

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