GENERAL INFO

Title: 000227954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO5
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: -1056.66087867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5931 4.5753 -4.0524 6.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7261 -134.2674 -131.9736 -3.8126 3.7330 -2.6607

JOB |

Energies

Energy Value Units
SCF Done: -1056.66091070 Eh
Zero-point correction 0.432593 Eh
Thermal correction to Energy 0.460447 Eh
Thermal correction to Enthalpy 0.461391 Eh
Thermal correction to Gibbs Free Energy 0.370012 Eh
Sum of electronic and zero-point Energies -1056.228317 Eh
Sum of electronic and thermal Energies -1056.200464 Eh
Sum of electronic and thermal Enthalpies -1056.199520 Eh
Sum of electronic and thermal Free Energies -1056.290898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3643 4.1510 4.5105 6.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1436 -134.0674 -132.7436 3.9823 4.0058 2.1667

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