GENERAL INFO

Title: 000181698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 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: -1247.82858566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7901 1.5077 1.6381 2.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9172 -174.0535 -166.3194 2.3741 0.1492 1.4075

JOB |

Energies

Energy Value Units
SCF Done: -1247.82859107 Eh
Zero-point correction 0.473176 Eh
Thermal correction to Energy 0.501255 Eh
Thermal correction to Enthalpy 0.502199 Eh
Thermal correction to Gibbs Free Energy 0.414354 Eh
Sum of electronic and zero-point Energies -1247.355415 Eh
Sum of electronic and thermal Energies -1247.327336 Eh
Sum of electronic and thermal Enthalpies -1247.326392 Eh
Sum of electronic and thermal Free Energies -1247.414237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9249 -1.3177 -1.6498 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6564 -173.8687 -166.0548 2.4928 -1.5508 1.7008

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