GENERAL INFO

Title: 000100129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 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: -1264.19440830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8506 -0.9703 1.6931 4.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7999 -152.5146 -164.6414 -5.8229 9.9327 -1.7353

JOB |

Energies

Energy Value Units
SCF Done: -1264.19440091 Eh
Zero-point correction 0.475069 Eh
Thermal correction to Energy 0.504850 Eh
Thermal correction to Enthalpy 0.505794 Eh
Thermal correction to Gibbs Free Energy 0.409958 Eh
Sum of electronic and zero-point Energies -1263.719332 Eh
Sum of electronic and thermal Energies -1263.689551 Eh
Sum of electronic and thermal Enthalpies -1263.688607 Eh
Sum of electronic and thermal Free Energies -1263.784443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3881 -3.8796 -1.2881 4.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7492 -165.7921 -163.1442 3.4179 7.9635 -7.9294

Report data Creative Commons License
This HTML file Creative Commons License