GENERAL INFO

Title: 000066570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 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: -1186.70166805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3381 -5.6817 0.2270 6.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4021 -172.0737 -148.3014 -34.7781 2.3798 7.3356

JOB |

Energies

Energy Value Units
SCF Done: -1186.70166464 Eh
Zero-point correction 0.442244 Eh
Thermal correction to Energy 0.468296 Eh
Thermal correction to Enthalpy 0.469240 Eh
Thermal correction to Gibbs Free Energy 0.383681 Eh
Sum of electronic and zero-point Energies -1186.259420 Eh
Sum of electronic and thermal Energies -1186.233369 Eh
Sum of electronic and thermal Enthalpies -1186.232424 Eh
Sum of electronic and thermal Free Energies -1186.317984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2015 6.2105 0.2573 6.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8747 -183.8751 -147.6685 26.5687 1.1828 1.9209

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