GENERAL INFO

Title: 000178288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 4
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: -1240.60984394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1592 -3.0602 -7.3858 9.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6877 -152.4762 -164.0149 16.2170 27.9076 6.3838

JOB |

Energies

Energy Value Units
SCF Done: -1240.60977911 Eh
Zero-point correction 0.419392 Eh
Thermal correction to Energy 0.446204 Eh
Thermal correction to Enthalpy 0.447148 Eh
Thermal correction to Gibbs Free Energy 0.360401 Eh
Sum of electronic and zero-point Energies -1240.190387 Eh
Sum of electronic and thermal Energies -1240.163576 Eh
Sum of electronic and thermal Enthalpies -1240.162631 Eh
Sum of electronic and thermal Free Energies -1240.249378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8644 -3.3543 6.8044 9.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0737 -146.1342 -163.4389 -18.3423 25.6057 -8.9027

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