GENERAL INFO

Title: 000228923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141975
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: -942.107282024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8536 2.9659 4.5214 5.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4325 -127.1699 -124.2324 -14.3928 -25.7205 1.6733

JOB |

Energies

Energy Value Units
SCF Done: -942.107261230 Eh
Zero-point correction 0.402177 Eh
Thermal correction to Energy 0.425428 Eh
Thermal correction to Enthalpy 0.426372 Eh
Thermal correction to Gibbs Free Energy 0.344644 Eh
Sum of electronic and zero-point Energies -941.705084 Eh
Sum of electronic and thermal Energies -941.681833 Eh
Sum of electronic and thermal Enthalpies -941.680889 Eh
Sum of electronic and thermal Free Energies -941.762617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8526 -2.5736 4.7558 5.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4208 -127.2090 -124.3524 -12.1617 26.8107 -1.5379

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