GENERAL INFO

Title: 000123965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 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: -1359.57702888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0979 -1.5841 4.4581 5.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4477 -164.0070 -177.2957 -3.2040 3.7465 1.9847

JOB |

Energies

Energy Value Units
SCF Done: -1359.57698206 Eh
Zero-point correction 0.449607 Eh
Thermal correction to Energy 0.474784 Eh
Thermal correction to Enthalpy 0.475729 Eh
Thermal correction to Gibbs Free Energy 0.395632 Eh
Sum of electronic and zero-point Energies -1359.127375 Eh
Sum of electronic and thermal Energies -1359.102198 Eh
Sum of electronic and thermal Enthalpies -1359.101253 Eh
Sum of electronic and thermal Free Energies -1359.181351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9224 -2.0989 4.3220 5.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0216 -165.5250 -176.8184 -4.6874 3.5812 3.5698

Report data Creative Commons License
This HTML file Creative Commons License