GENERAL INFO

Title: 000147258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1312.37116173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5962 0.6343 3.5354 4.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1789 -162.0847 -165.2392 3.5518 -14.9533 8.3255

JOB |

Energies

Energy Value Units
SCF Done: -1312.37115689 Eh
Zero-point correction 0.371965 Eh
Thermal correction to Energy 0.398429 Eh
Thermal correction to Enthalpy 0.399373 Eh
Thermal correction to Gibbs Free Energy 0.313335 Eh
Sum of electronic and zero-point Energies -1311.999192 Eh
Sum of electronic and thermal Energies -1311.972728 Eh
Sum of electronic and thermal Enthalpies -1311.971784 Eh
Sum of electronic and thermal Free Energies -1312.057821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6171 -0.7308 3.5011 4.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0121 -162.4602 -164.4704 2.2144 14.1583 -8.7745

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