GENERAL INFO

Title: 000001270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1237.51971108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6784 1.5139 -7.1199 8.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0659 -135.4519 -166.6108 -7.3682 -16.2446 -6.2885

JOB |

Energies

Energy Value Units
SCF Done: -1237.51962669 Eh
Zero-point correction 0.383548 Eh
Thermal correction to Energy 0.408865 Eh
Thermal correction to Enthalpy 0.409809 Eh
Thermal correction to Gibbs Free Energy 0.324912 Eh
Sum of electronic and zero-point Energies -1237.136078 Eh
Sum of electronic and thermal Energies -1237.110762 Eh
Sum of electronic and thermal Enthalpies -1237.109818 Eh
Sum of electronic and thermal Free Energies -1237.194715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5492 -6.0162 3.1009 8.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7780 -138.3951 -152.4796 -13.1638 -0.4103 7.7477

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