GENERAL INFO

Title: 000264858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO4
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: -1095.65056181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4297 2.1188 -0.1325 2.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3468 -143.4282 -139.4617 7.9229 7.0344 -1.6346

JOB |

Energies

Energy Value Units
SCF Done: -1095.65043713 Eh
Zero-point correction 0.448082 Eh
Thermal correction to Energy 0.473327 Eh
Thermal correction to Enthalpy 0.474271 Eh
Thermal correction to Gibbs Free Energy 0.388483 Eh
Sum of electronic and zero-point Energies -1095.202355 Eh
Sum of electronic and thermal Energies -1095.177110 Eh
Sum of electronic and thermal Enthalpies -1095.176166 Eh
Sum of electronic and thermal Free Energies -1095.261955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1537 -2.1576 0.1082 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7378 -141.2398 -140.6379 8.2582 -7.6086 1.3476

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