GENERAL INFO

Title: 000195851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1247.85595292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1423 -1.9557 3.0767 4.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6325 -167.0751 -163.8145 7.5929 -10.3113 4.4796

JOB |

Energies

Energy Value Units
SCF Done: -1247.85593754 Eh
Zero-point correction 0.469430 Eh
Thermal correction to Energy 0.499388 Eh
Thermal correction to Enthalpy 0.500332 Eh
Thermal correction to Gibbs Free Energy 0.408074 Eh
Sum of electronic and zero-point Energies -1247.386507 Eh
Sum of electronic and thermal Energies -1247.356549 Eh
Sum of electronic and thermal Enthalpies -1247.355605 Eh
Sum of electronic and thermal Free Energies -1247.447863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3836 -0.3320 -3.4772 4.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6805 -161.8303 -165.7834 -1.0840 13.0207 0.8362

Report data Creative Commons License
This HTML file Creative Commons License