GENERAL INFO

Title: 000090064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 1 O 5
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: -981.678801809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2497 -2.8630 0.4658 5.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9367 -126.7606 -125.6977 8.4501 -6.2418 -1.0324

JOB |

Energies

Energy Value Units
SCF Done: -981.678733742 Eh
Zero-point correction 0.446560 Eh
Thermal correction to Energy 0.470377 Eh
Thermal correction to Enthalpy 0.471322 Eh
Thermal correction to Gibbs Free Energy 0.391616 Eh
Sum of electronic and zero-point Energies -981.232174 Eh
Sum of electronic and thermal Energies -981.208356 Eh
Sum of electronic and thermal Enthalpies -981.207412 Eh
Sum of electronic and thermal Free Energies -981.287118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4828 2.5266 -0.0413 5.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6514 -124.5377 -126.3989 7.8038 4.7148 1.3044

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