GENERAL INFO

Title: 000176227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: -905.296414879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4492 3.3441 -1.0294 3.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1713 -125.8601 -114.2982 4.7525 -9.0117 11.6284

JOB |

Energies

Energy Value Units
SCF Done: -905.296353722 Eh
Zero-point correction 0.422851 Eh
Thermal correction to Energy 0.445336 Eh
Thermal correction to Enthalpy 0.446281 Eh
Thermal correction to Gibbs Free Energy 0.365862 Eh
Sum of electronic and zero-point Energies -904.873503 Eh
Sum of electronic and thermal Energies -904.851017 Eh
Sum of electronic and thermal Enthalpies -904.850073 Eh
Sum of electronic and thermal Free Energies -904.930491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7550 3.5367 -1.1250 3.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0172 -127.0692 -115.4408 -8.3478 -14.8392 4.0373

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