GENERAL INFO

Title: 000170466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 8
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: -1509.19981432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8455 0.1611 1.1975 1.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4974 -187.7999 -177.2875 0.0191 -1.3315 9.3458

JOB |

Energies

Energy Value Units
SCF Done: -1509.19970330 Eh
Zero-point correction 0.463071 Eh
Thermal correction to Energy 0.492108 Eh
Thermal correction to Enthalpy 0.493052 Eh
Thermal correction to Gibbs Free Energy 0.398006 Eh
Sum of electronic and zero-point Energies -1508.736632 Eh
Sum of electronic and thermal Energies -1508.707596 Eh
Sum of electronic and thermal Enthalpies -1508.706652 Eh
Sum of electronic and thermal Free Energies -1508.801697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8690 -0.2813 1.1571 1.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4159 -185.6994 -179.5143 -0.0730 1.5864 -10.2427

Report data Creative Commons License
This HTML file Creative Commons License