GENERAL INFO

Title: 000129699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1506.15236890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0138 3.8235 -0.8109 4.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6174 -172.3066 -169.2596 13.3960 -0.6051 -5.5620

JOB |

Energies

Energy Value Units
SCF Done: -1506.15235911 Eh
Zero-point correction 0.463210 Eh
Thermal correction to Energy 0.496659 Eh
Thermal correction to Enthalpy 0.497603 Eh
Thermal correction to Gibbs Free Energy 0.392261 Eh
Sum of electronic and zero-point Energies -1505.689150 Eh
Sum of electronic and thermal Energies -1505.655700 Eh
Sum of electronic and thermal Enthalpies -1505.654756 Eh
Sum of electronic and thermal Free Energies -1505.760098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1440 3.6888 1.1765 4.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5828 -172.0320 -168.5641 -10.8030 -2.9542 4.7835

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