GENERAL INFO

Title: 000025803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1392.24236965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1663 1.7847 0.6645 2.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6436 -161.4339 -174.8821 -4.2167 -6.2420 13.3580

JOB |

Energies

Energy Value Units
SCF Done: -1392.24231653 Eh
Zero-point correction 0.452706 Eh
Thermal correction to Energy 0.482874 Eh
Thermal correction to Enthalpy 0.483819 Eh
Thermal correction to Gibbs Free Energy 0.387716 Eh
Sum of electronic and zero-point Energies -1391.789610 Eh
Sum of electronic and thermal Energies -1391.759442 Eh
Sum of electronic and thermal Enthalpies -1391.758498 Eh
Sum of electronic and thermal Free Energies -1391.854600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9932 1.9274 0.7955 2.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2473 -163.0363 -174.5553 -4.6337 -7.0788 13.0090

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