GENERAL INFO

Title: 000100049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1224.94361244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7140 1.3986 1.3704 2.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2189 -145.7498 -162.3970 -4.8603 -19.0967 -2.4709

JOB |

Energies

Energy Value Units
SCF Done: -1224.94361380 Eh
Zero-point correction 0.447329 Eh
Thermal correction to Energy 0.475795 Eh
Thermal correction to Enthalpy 0.476739 Eh
Thermal correction to Gibbs Free Energy 0.384105 Eh
Sum of electronic and zero-point Energies -1224.496285 Eh
Sum of electronic and thermal Energies -1224.467819 Eh
Sum of electronic and thermal Enthalpies -1224.466875 Eh
Sum of electronic and thermal Free Energies -1224.559509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5023 1.2380 1.7269 2.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0246 -145.4339 -160.6253 -0.2234 -19.9588 3.3287

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