GENERAL INFO

Title: 000182761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1053.02323947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1843 -4.0265 0.6238 5.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8096 -134.8794 -138.6559 15.7536 12.9640 -11.5711

JOB |

Energies

Energy Value Units
SCF Done: -1053.02302150 Eh
Zero-point correction 0.370701 Eh
Thermal correction to Energy 0.391571 Eh
Thermal correction to Enthalpy 0.392515 Eh
Thermal correction to Gibbs Free Energy 0.320667 Eh
Sum of electronic and zero-point Energies -1052.652320 Eh
Sum of electronic and thermal Energies -1052.631450 Eh
Sum of electronic and thermal Enthalpies -1052.630506 Eh
Sum of electronic and thermal Free Energies -1052.702354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2451 -0.7831 3.9485 5.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2918 -142.0880 -126.7667 18.6641 -9.4351 4.4602

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