GENERAL INFO

Title: 000273723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO4
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: -1208.62111203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3096 -0.1625 -2.4609 2.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6407 -155.6322 -163.4154 6.7625 8.3826 0.3148

JOB |

Energies

Energy Value Units
SCF Done: -1208.62109681 Eh
Zero-point correction 0.444019 Eh
Thermal correction to Energy 0.472016 Eh
Thermal correction to Enthalpy 0.472960 Eh
Thermal correction to Gibbs Free Energy 0.378417 Eh
Sum of electronic and zero-point Energies -1208.177078 Eh
Sum of electronic and thermal Energies -1208.149081 Eh
Sum of electronic and thermal Enthalpies -1208.148137 Eh
Sum of electronic and thermal Free Energies -1208.242680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2858 0.1106 2.4667 2.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4469 -155.7032 -163.4979 -6.4492 -8.3840 0.5585

Report data Creative Commons License
This HTML file Creative Commons License