GENERAL INFO

Title: 000132881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1505.19138115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5513 3.3141 -1.5896 3.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2445 -188.3416 -173.7569 1.9694 -31.3678 6.6957

JOB |

Energies

Energy Value Units
SCF Done: -1505.19133681 Eh
Zero-point correction 0.447790 Eh
Thermal correction to Energy 0.478908 Eh
Thermal correction to Enthalpy 0.479853 Eh
Thermal correction to Gibbs Free Energy 0.378585 Eh
Sum of electronic and zero-point Energies -1504.743546 Eh
Sum of electronic and thermal Energies -1504.712428 Eh
Sum of electronic and thermal Enthalpies -1504.711484 Eh
Sum of electronic and thermal Free Energies -1504.812752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4434 -2.4350 -2.8117 3.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5879 -181.1622 -180.1130 -11.2578 29.3907 -8.7120

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