GENERAL INFO

Title: 000038912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 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: -1396.68615760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1140 -0.8625 2.2553 4.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5502 -178.4731 -179.6072 2.4354 13.1726 3.9909

JOB |

Energies

Energy Value Units
SCF Done: -1396.68612047 Eh
Zero-point correction 0.447370 Eh
Thermal correction to Energy 0.473852 Eh
Thermal correction to Enthalpy 0.474797 Eh
Thermal correction to Gibbs Free Energy 0.388275 Eh
Sum of electronic and zero-point Energies -1396.238750 Eh
Sum of electronic and thermal Energies -1396.212268 Eh
Sum of electronic and thermal Enthalpies -1396.211324 Eh
Sum of electronic and thermal Free Energies -1396.297845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1364 2.3270 -0.4861 4.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.7236 -181.1872 -177.2184 -13.0817 -4.5034 3.5530

Report data Creative Commons License
This HTML file Creative Commons License