GENERAL INFO

Title: 000194277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 4 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: -1484.33007967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5640 3.5031 -1.8890 4.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7861 -169.9934 -181.0420 20.4248 1.5424 10.6608

JOB |

Energies

Energy Value Units
SCF Done: -1484.33006935 Eh
Zero-point correction 0.452248 Eh
Thermal correction to Energy 0.483543 Eh
Thermal correction to Enthalpy 0.484487 Eh
Thermal correction to Gibbs Free Energy 0.387743 Eh
Sum of electronic and zero-point Energies -1483.877821 Eh
Sum of electronic and thermal Energies -1483.846526 Eh
Sum of electronic and thermal Enthalpies -1483.845582 Eh
Sum of electronic and thermal Free Energies -1483.942326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5499 -3.9031 -0.7876 4.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4198 -186.6581 -172.5776 14.7071 -10.9232 -11.6832

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