GENERAL INFO

Title: 000047858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30979
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: -1262.87434306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9679 0.7526 0.7432 3.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3900 -142.3355 -164.6895 -10.7632 -1.3571 -8.9747

JOB |

Energies

Energy Value Units
SCF Done: -1262.87425790 Eh
Zero-point correction 0.453846 Eh
Thermal correction to Energy 0.481878 Eh
Thermal correction to Enthalpy 0.482822 Eh
Thermal correction to Gibbs Free Energy 0.392625 Eh
Sum of electronic and zero-point Energies -1262.420412 Eh
Sum of electronic and thermal Energies -1262.392380 Eh
Sum of electronic and thermal Enthalpies -1262.391436 Eh
Sum of electronic and thermal Free Energies -1262.481633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9746 -0.8080 -0.6546 3.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4270 -143.3943 -163.7341 10.9350 1.0907 -9.9181

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