GENERAL INFO

Title: 000118023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1280.18450453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8448 -1.0436 -1.8168 7.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4223 -165.6200 -157.4536 -7.6160 -2.4156 -1.8119

JOB |

Energies

Energy Value Units
SCF Done: -1280.18448166 Eh
Zero-point correction 0.384241 Eh
Thermal correction to Energy 0.408881 Eh
Thermal correction to Enthalpy 0.409825 Eh
Thermal correction to Gibbs Free Energy 0.329232 Eh
Sum of electronic and zero-point Energies -1279.800241 Eh
Sum of electronic and thermal Energies -1279.775601 Eh
Sum of electronic and thermal Enthalpies -1279.774657 Eh
Sum of electronic and thermal Free Energies -1279.855249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8142 -2.0498 0.7769 7.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8292 -164.1524 -158.9790 7.5669 3.3489 -3.7796

Report data Creative Commons License
This HTML file Creative Commons License