GENERAL INFO

Title: 000063180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1357.23164851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9809 -1.3169 3.1322 6.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4284 -184.2954 -175.2761 -27.5330 10.9310 -5.2351

JOB |

Energies

Energy Value Units
SCF Done: -1357.23160009 Eh
Zero-point correction 0.481280 Eh
Thermal correction to Energy 0.511698 Eh
Thermal correction to Enthalpy 0.512642 Eh
Thermal correction to Gibbs Free Energy 0.416430 Eh
Sum of electronic and zero-point Energies -1356.750321 Eh
Sum of electronic and thermal Energies -1356.719902 Eh
Sum of electronic and thermal Enthalpies -1356.718958 Eh
Sum of electronic and thermal Free Energies -1356.815171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9835 -2.0453 2.7081 6.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5568 -183.2928 -176.5951 -26.9499 6.6720 -7.5371

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