GENERAL INFO

Title: 000177357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 3 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: -1507.28934444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1518 0.6518 -2.6482 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6240 -182.0811 -216.8119 -19.9763 -3.5967 2.9450

JOB |

Energies

Energy Value Units
SCF Done: -1507.28934363 Eh
Zero-point correction 0.472508 Eh
Thermal correction to Energy 0.506153 Eh
Thermal correction to Enthalpy 0.507097 Eh
Thermal correction to Gibbs Free Energy 0.400426 Eh
Sum of electronic and zero-point Energies -1506.816835 Eh
Sum of electronic and thermal Energies -1506.783191 Eh
Sum of electronic and thermal Enthalpies -1506.782246 Eh
Sum of electronic and thermal Free Energies -1506.888918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0855 1.4188 2.3612 2.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6976 -186.1737 -210.3821 18.1144 -12.5841 -14.2221

Report data Creative Commons License
This HTML file Creative Commons License