GENERAL INFO

Title: 000053398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1262.88007988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9603 -0.4639 -0.5771 3.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2544 -141.7447 -160.0203 -0.8643 6.0072 8.7657

JOB |

Energies

Energy Value Units
SCF Done: -1262.88004131 Eh
Zero-point correction 0.453394 Eh
Thermal correction to Energy 0.481147 Eh
Thermal correction to Enthalpy 0.482091 Eh
Thermal correction to Gibbs Free Energy 0.392254 Eh
Sum of electronic and zero-point Energies -1262.426647 Eh
Sum of electronic and thermal Energies -1262.398895 Eh
Sum of electronic and thermal Enthalpies -1262.397950 Eh
Sum of electronic and thermal Free Energies -1262.487787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8987 0.8672 -0.3917 3.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3346 -138.4677 -163.4217 0.8999 -6.1173 -1.0270

Report data Creative Commons License
This HTML file Creative Commons License