GENERAL INFO

Title: 000072018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46096
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: -1313.71990991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7834 -2.0817 -2.7168 6.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8481 -167.2046 -149.7233 -2.5530 -7.2542 3.5779

JOB |

Energies

Energy Value Units
SCF Done: -1313.71989019 Eh
Zero-point correction 0.395803 Eh
Thermal correction to Energy 0.423303 Eh
Thermal correction to Enthalpy 0.424247 Eh
Thermal correction to Gibbs Free Energy 0.333434 Eh
Sum of electronic and zero-point Energies -1313.324087 Eh
Sum of electronic and thermal Energies -1313.296588 Eh
Sum of electronic and thermal Enthalpies -1313.295643 Eh
Sum of electronic and thermal Free Energies -1313.386456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5717 2.7836 2.5233 6.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9623 -165.5411 -149.8924 8.7801 5.6742 2.2263

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