GENERAL INFO

Title: 000146334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 5
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: -1320.56217550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2739 1.4406 -0.8198 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3300 -158.9888 -168.3035 -3.1752 16.5133 5.3746

JOB |

Energies

Energy Value Units
SCF Done: -1320.56220877 Eh
Zero-point correction 0.434351 Eh
Thermal correction to Energy 0.461189 Eh
Thermal correction to Enthalpy 0.462133 Eh
Thermal correction to Gibbs Free Energy 0.374029 Eh
Sum of electronic and zero-point Energies -1320.127858 Eh
Sum of electronic and thermal Energies -1320.101020 Eh
Sum of electronic and thermal Enthalpies -1320.100075 Eh
Sum of electronic and thermal Free Energies -1320.188179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2117 1.5429 -0.9470 4.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7576 -158.3901 -168.1507 -2.9579 16.9253 4.4777

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