GENERAL INFO

Title: 000048363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1324.15015197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6285 0.6667 1.5188 3.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9470 -154.6470 -161.2408 -7.7431 8.8047 -11.6469

JOB |

Energies

Energy Value Units
SCF Done: -1324.14996406 Eh
Zero-point correction 0.497159 Eh
Thermal correction to Energy 0.528253 Eh
Thermal correction to Enthalpy 0.529197 Eh
Thermal correction to Gibbs Free Energy 0.430398 Eh
Sum of electronic and zero-point Energies -1323.652806 Eh
Sum of electronic and thermal Energies -1323.621711 Eh
Sum of electronic and thermal Enthalpies -1323.620767 Eh
Sum of electronic and thermal Free Energies -1323.719566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1194 -0.4719 -2.2243 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6066 -144.4340 -169.2823 7.1787 -0.2300 3.9839

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