GENERAL INFO

Title: 000289272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO4
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: -942.200704002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0084 -1.5070 -1.1002 4.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9336 -114.8745 -120.0604 4.0762 -4.2548 4.7597

JOB |

Energies

Energy Value Units
SCF Done: -942.200568803 Eh
Zero-point correction 0.406330 Eh
Thermal correction to Energy 0.428384 Eh
Thermal correction to Enthalpy 0.429328 Eh
Thermal correction to Gibbs Free Energy 0.353491 Eh
Sum of electronic and zero-point Energies -941.794239 Eh
Sum of electronic and thermal Energies -941.772185 Eh
Sum of electronic and thermal Enthalpies -941.771241 Eh
Sum of electronic and thermal Free Energies -941.847078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0857 1.5275 0.7261 4.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1752 -112.2337 -120.2138 0.3530 6.5069 -1.7091

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