GENERAL INFO

Title: 000131962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1226.80729427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1555 0.9117 0.1971 0.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1573 -165.2249 -170.1630 11.5677 0.2809 -0.7597

JOB |

Energies

Energy Value Units
SCF Done: -1226.80730211 Eh
Zero-point correction 0.462842 Eh
Thermal correction to Energy 0.489110 Eh
Thermal correction to Enthalpy 0.490054 Eh
Thermal correction to Gibbs Free Energy 0.405666 Eh
Sum of electronic and zero-point Energies -1226.344461 Eh
Sum of electronic and thermal Energies -1226.318193 Eh
Sum of electronic and thermal Enthalpies -1226.317248 Eh
Sum of electronic and thermal Free Energies -1226.401636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1919 -0.9146 0.1439 0.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3240 -166.1767 -170.0631 10.5728 0.4193 1.0168

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