GENERAL INFO

Title: 000216400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO4
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: -1096.87575820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0735 0.7078 -0.4792 0.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5574 -137.3526 -133.8469 6.6490 -4.2093 -12.7112

JOB |

Energies

Energy Value Units
SCF Done: -1096.87559527 Eh
Zero-point correction 0.467377 Eh
Thermal correction to Energy 0.496411 Eh
Thermal correction to Enthalpy 0.497355 Eh
Thermal correction to Gibbs Free Energy 0.405475 Eh
Sum of electronic and zero-point Energies -1096.408218 Eh
Sum of electronic and thermal Energies -1096.379184 Eh
Sum of electronic and thermal Enthalpies -1096.378240 Eh
Sum of electronic and thermal Free Energies -1096.470120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 -0.8447 -0.1109 0.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0291 -126.9905 -144.8029 8.6958 1.0389 8.7838

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