GENERAL INFO

Title: 000058078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 O 3
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: -1229.18083243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7831 -1.8021 2.1506 4.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5714 -164.9480 -161.2713 3.1103 -1.2406 0.6733

JOB |

Energies

Energy Value Units
SCF Done: -1229.18076137 Eh
Zero-point correction 0.505290 Eh
Thermal correction to Energy 0.533427 Eh
Thermal correction to Enthalpy 0.534371 Eh
Thermal correction to Gibbs Free Energy 0.444340 Eh
Sum of electronic and zero-point Energies -1228.675472 Eh
Sum of electronic and thermal Energies -1228.647334 Eh
Sum of electronic and thermal Enthalpies -1228.646390 Eh
Sum of electronic and thermal Free Energies -1228.736422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8887 -0.7616 2.5484 4.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6243 -163.5936 -162.0056 1.2883 -2.9122 1.9194

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