GENERAL INFO

Title: 000147232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 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: -1208.85489074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1037 -0.1718 0.4572 3.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9709 -144.3249 -156.2741 13.5490 3.6783 1.7631

JOB |

Energies

Energy Value Units
SCF Done: -1208.85479629 Eh
Zero-point correction 0.463026 Eh
Thermal correction to Energy 0.489348 Eh
Thermal correction to Enthalpy 0.490292 Eh
Thermal correction to Gibbs Free Energy 0.399967 Eh
Sum of electronic and zero-point Energies -1208.391770 Eh
Sum of electronic and thermal Energies -1208.365449 Eh
Sum of electronic and thermal Enthalpies -1208.364504 Eh
Sum of electronic and thermal Free Energies -1208.454829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1079 0.0161 0.4625 3.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7397 -146.5169 -156.0461 13.8584 4.7291 2.1077

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