GENERAL INFO

Title: 000064188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40281
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: -1392.20588072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5858 -3.2471 1.2000 4.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2556 -139.2802 -183.2634 5.8767 -2.4321 5.6912

JOB |

Energies

Energy Value Units
SCF Done: -1392.20575671 Eh
Zero-point correction 0.459099 Eh
Thermal correction to Energy 0.483645 Eh
Thermal correction to Enthalpy 0.484589 Eh
Thermal correction to Gibbs Free Energy 0.404831 Eh
Sum of electronic and zero-point Energies -1391.746658 Eh
Sum of electronic and thermal Energies -1391.722111 Eh
Sum of electronic and thermal Enthalpies -1391.721167 Eh
Sum of electronic and thermal Free Energies -1391.800926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0958 2.5179 -1.3112 4.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3760 -141.1058 -183.9292 -13.3006 3.0396 2.2539

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