GENERAL INFO

Title: 000111344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 O 3
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: -922.321858270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3797 -1.6159 -1.1592 3.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7351 -107.1870 -129.2521 8.4968 2.9606 -2.4366

JOB |

Energies

Energy Value Units
SCF Done: -922.321813694 Eh
Zero-point correction 0.413949 Eh
Thermal correction to Energy 0.438226 Eh
Thermal correction to Enthalpy 0.439170 Eh
Thermal correction to Gibbs Free Energy 0.353157 Eh
Sum of electronic and zero-point Energies -921.907865 Eh
Sum of electronic and thermal Energies -921.883588 Eh
Sum of electronic and thermal Enthalpies -921.882644 Eh
Sum of electronic and thermal Free Energies -921.968656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0126 -2.0581 1.1540 3.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5982 -103.9763 -129.3619 -6.4740 3.3732 1.4995

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