GENERAL INFO

Title: 000055497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 6
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: -1436.13953305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3571 5.1141 0.0369 6.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7385 -198.8974 -172.2889 -12.3504 -11.0954 -8.7562

JOB |

Energies

Energy Value Units
SCF Done: -1436.13942511 Eh
Zero-point correction 0.484079 Eh
Thermal correction to Energy 0.516896 Eh
Thermal correction to Enthalpy 0.517840 Eh
Thermal correction to Gibbs Free Energy 0.416501 Eh
Sum of electronic and zero-point Energies -1435.655346 Eh
Sum of electronic and thermal Energies -1435.622529 Eh
Sum of electronic and thermal Enthalpies -1435.621585 Eh
Sum of electronic and thermal Free Energies -1435.722924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9349 -4.5603 -0.0265 6.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6249 -196.0425 -172.5048 -15.6042 11.4838 6.8196

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