GENERAL INFO

Title: 000055187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 3 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: -1357.49572298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3294 -0.8351 -5.2597 6.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3257 -156.7146 -169.2045 3.5237 -17.0304 2.9413

JOB |

Energies

Energy Value Units
SCF Done: -1357.49561592 Eh
Zero-point correction 0.499281 Eh
Thermal correction to Energy 0.530229 Eh
Thermal correction to Enthalpy 0.531174 Eh
Thermal correction to Gibbs Free Energy 0.429616 Eh
Sum of electronic and zero-point Energies -1356.996335 Eh
Sum of electronic and thermal Energies -1356.965387 Eh
Sum of electronic and thermal Enthalpies -1356.964442 Eh
Sum of electronic and thermal Free Energies -1357.066000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2028 0.9958 -5.3104 6.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1043 -156.6372 -170.8147 3.4216 16.6146 -3.0526

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