GENERAL INFO

Title: 000029071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22720
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: -1208.79989267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6202 1.6101 1.6832 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5425 -148.5639 -160.2930 -4.2508 -5.3452 1.7283

JOB |

Energies

Energy Value Units
SCF Done: -1208.79994116 Eh
Zero-point correction 0.460706 Eh
Thermal correction to Energy 0.487628 Eh
Thermal correction to Enthalpy 0.488572 Eh
Thermal correction to Gibbs Free Energy 0.402185 Eh
Sum of electronic and zero-point Energies -1208.339235 Eh
Sum of electronic and thermal Energies -1208.312314 Eh
Sum of electronic and thermal Enthalpies -1208.311369 Eh
Sum of electronic and thermal Free Energies -1208.397756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 0.1369 2.3865 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0203 -155.5683 -153.3978 -0.8896 -7.4630 6.2982

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