GENERAL INFO

Title: 000111098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1388.58242489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9066 -0.5811 1.2728 10.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7024 -165.2875 -174.5158 -7.9956 -5.2065 -2.8079

JOB |

Energies

Energy Value Units
SCF Done: -1388.58240753 Eh
Zero-point correction 0.386037 Eh
Thermal correction to Energy 0.413309 Eh
Thermal correction to Enthalpy 0.414253 Eh
Thermal correction to Gibbs Free Energy 0.321620 Eh
Sum of electronic and zero-point Energies -1388.196371 Eh
Sum of electronic and thermal Energies -1388.169098 Eh
Sum of electronic and thermal Enthalpies -1388.168154 Eh
Sum of electronic and thermal Free Energies -1388.260788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9108 0.9977 0.9374 10.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6235 -169.1413 -169.6667 -4.6021 -3.5238 -5.5442

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