GENERAL INFO

Title: 000177231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 5 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: -1501.56166539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1263 -6.4966 -2.7125 7.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8924 -206.4831 -170.8084 5.0370 22.3070 2.0896

JOB |

Energies

Energy Value Units
SCF Done: -1501.56164743 Eh
Zero-point correction 0.461926 Eh
Thermal correction to Energy 0.493352 Eh
Thermal correction to Enthalpy 0.494297 Eh
Thermal correction to Gibbs Free Energy 0.394914 Eh
Sum of electronic and zero-point Energies -1501.099722 Eh
Sum of electronic and thermal Energies -1501.068295 Eh
Sum of electronic and thermal Enthalpies -1501.067351 Eh
Sum of electronic and thermal Free Energies -1501.166733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 -6.6608 2.4224 7.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4202 -208.3937 -169.8165 -3.6580 22.5774 -2.3533

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