GENERAL INFO

Title: 000042085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1313.59762231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6329 3.4101 4.3582 5.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5729 -168.8887 -148.5813 0.2945 -6.2505 13.1744

JOB |

Energies

Energy Value Units
SCF Done: -1313.59761146 Eh
Zero-point correction 0.393646 Eh
Thermal correction to Energy 0.421148 Eh
Thermal correction to Enthalpy 0.422092 Eh
Thermal correction to Gibbs Free Energy 0.334215 Eh
Sum of electronic and zero-point Energies -1313.203966 Eh
Sum of electronic and thermal Energies -1313.176463 Eh
Sum of electronic and thermal Enthalpies -1313.175519 Eh
Sum of electronic and thermal Free Energies -1313.263397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6628 3.3859 -4.3729 5.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4470 -169.4797 -149.1516 0.7382 -5.8654 -12.7480

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