GENERAL INFO

Title: 000197532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 O 6
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: -1316.08158453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6776 -0.7934 -2.2730 2.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4123 -132.7270 -177.0704 -1.6731 1.4675 2.6127

JOB |

Energies

Energy Value Units
SCF Done: -1316.08160980 Eh
Zero-point correction 0.442617 Eh
Thermal correction to Energy 0.470646 Eh
Thermal correction to Enthalpy 0.471590 Eh
Thermal correction to Gibbs Free Energy 0.380039 Eh
Sum of electronic and zero-point Energies -1315.638993 Eh
Sum of electronic and thermal Energies -1315.610964 Eh
Sum of electronic and thermal Enthalpies -1315.610020 Eh
Sum of electronic and thermal Free Energies -1315.701571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6836 -0.8530 -2.2472 2.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5829 -135.3659 -176.1220 3.2968 -4.3109 -4.9148

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