GENERAL INFO

Title: 000195116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 Cl 1 N 3 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: -1966.73895538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0713 7.9151 1.8718 10.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3379 -201.2739 -210.9158 -14.0655 -13.2241 -3.8841

JOB |

Energies

Energy Value Units
SCF Done: -1966.73891964 Eh
Zero-point correction 0.467299 Eh
Thermal correction to Energy 0.500511 Eh
Thermal correction to Enthalpy 0.501455 Eh
Thermal correction to Gibbs Free Energy 0.396113 Eh
Sum of electronic and zero-point Energies -1966.271620 Eh
Sum of electronic and thermal Energies -1966.238409 Eh
Sum of electronic and thermal Enthalpies -1966.237464 Eh
Sum of electronic and thermal Free Energies -1966.342807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8755 4.4663 4.1773 10.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4643 -194.6075 -211.4006 -9.4638 -17.2109 5.1973

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