GENERAL INFO

Title: 000299925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29ClN2O4
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: -1800.63016759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5880 -1.5639 -3.5004 5.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3477 -179.4456 -203.4574 -1.2352 -9.9464 -5.4407

JOB |

Energies

Energy Value Units
SCF Done: -1800.63020932 Eh
Zero-point correction 0.485585 Eh
Thermal correction to Energy 0.517477 Eh
Thermal correction to Enthalpy 0.518421 Eh
Thermal correction to Gibbs Free Energy 0.415146 Eh
Sum of electronic and zero-point Energies -1800.144624 Eh
Sum of electronic and thermal Energies -1800.112733 Eh
Sum of electronic and thermal Enthalpies -1800.111788 Eh
Sum of electronic and thermal Free Energies -1800.215063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3004 4.4385 2.2711 5.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7255 -187.4453 -195.6165 6.1099 3.5572 -10.8884

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