GENERAL INFO

Title: 000158080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 O 4
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: -942.207679505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7873 -1.3294 -3.5540 4.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8787 -129.2464 -120.5646 12.3379 11.8467 -3.5661

JOB |

Energies

Energy Value Units
SCF Done: -942.207586693 Eh
Zero-point correction 0.404532 Eh
Thermal correction to Energy 0.425809 Eh
Thermal correction to Enthalpy 0.426754 Eh
Thermal correction to Gibbs Free Energy 0.354591 Eh
Sum of electronic and zero-point Energies -941.803055 Eh
Sum of electronic and thermal Energies -941.781777 Eh
Sum of electronic and thermal Enthalpies -941.780833 Eh
Sum of electronic and thermal Free Energies -941.852996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7843 3.6571 1.0172 4.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9727 -127.6167 -122.9036 -16.3350 2.7634 5.6768

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