GENERAL INFO

Title: 000178760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104424
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: -1313.63113257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9443 5.9268 -0.0447 6.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8033 -175.6147 -162.3820 4.3115 22.8561 21.5321

JOB |

Energies

Energy Value Units
SCF Done: -1313.63110487 Eh
Zero-point correction 0.396828 Eh
Thermal correction to Energy 0.423208 Eh
Thermal correction to Enthalpy 0.424152 Eh
Thermal correction to Gibbs Free Energy 0.336224 Eh
Sum of electronic and zero-point Energies -1313.234276 Eh
Sum of electronic and thermal Energies -1313.207897 Eh
Sum of electronic and thermal Enthalpies -1313.206953 Eh
Sum of electronic and thermal Free Energies -1313.294881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6900 -5.9477 0.8209 6.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7229 -182.4831 -154.1314 -2.0143 -24.6129 -16.6534

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