GENERAL INFO

Title: 000188203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1361.06760426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 -3.5249 2.6727 4.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8086 -179.2384 -177.8045 -0.4232 -1.0996 16.2222

JOB |

Energies

Energy Value Units
SCF Done: -1361.06754493 Eh
Zero-point correction 0.477798 Eh
Thermal correction to Energy 0.508413 Eh
Thermal correction to Enthalpy 0.509358 Eh
Thermal correction to Gibbs Free Energy 0.412332 Eh
Sum of electronic and zero-point Energies -1360.589747 Eh
Sum of electronic and thermal Energies -1360.559132 Eh
Sum of electronic and thermal Enthalpies -1360.558187 Eh
Sum of electronic and thermal Free Energies -1360.655213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5552 2.4012 3.4927 4.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0978 -171.2690 -182.5689 0.0921 -2.9516 -13.2203

Report data Creative Commons License
This HTML file Creative Commons License