GENERAL INFO

Title: 000196887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117527
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: -1388.61762305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5062 -5.8186 4.3719 8.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1312 -160.1444 -165.3807 14.1204 -11.9106 5.4342

JOB |

Energies

Energy Value Units
SCF Done: -1388.61765376 Eh
Zero-point correction 0.387978 Eh
Thermal correction to Energy 0.413954 Eh
Thermal correction to Enthalpy 0.414898 Eh
Thermal correction to Gibbs Free Energy 0.330366 Eh
Sum of electronic and zero-point Energies -1388.229676 Eh
Sum of electronic and thermal Energies -1388.203700 Eh
Sum of electronic and thermal Enthalpies -1388.202756 Eh
Sum of electronic and thermal Free Energies -1388.287288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2808 4.0552 4.5747 8.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8573 -154.0962 -163.1980 3.7244 9.8661 0.1132

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