GENERAL INFO

Title: 000256153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO7
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: -1355.46420431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3468 -2.8310 0.6560 3.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8995 -157.7332 -166.6743 11.3441 -13.5011 -3.1906

JOB |

Energies

Energy Value Units
SCF Done: -1355.46422375 Eh
Zero-point correction 0.400137 Eh
Thermal correction to Energy 0.427254 Eh
Thermal correction to Enthalpy 0.428198 Eh
Thermal correction to Gibbs Free Energy 0.339531 Eh
Sum of electronic and zero-point Energies -1355.064086 Eh
Sum of electronic and thermal Energies -1355.036970 Eh
Sum of electronic and thermal Enthalpies -1355.036026 Eh
Sum of electronic and thermal Free Energies -1355.124693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4624 2.8119 -0.4579 3.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3985 -157.4793 -167.7893 15.4436 8.0125 -1.5143

Report data Creative Commons License
This HTML file Creative Commons License