GENERAL INFO

Title: 000194047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 5 O 7
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: -1501.77854671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9138 3.1433 2.9310 11.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8683 -177.5955 -175.3601 -1.6136 -17.0255 8.9469

JOB |

Energies

Energy Value Units
SCF Done: -1501.77851066 Eh
Zero-point correction 0.476626 Eh
Thermal correction to Energy 0.508656 Eh
Thermal correction to Enthalpy 0.509600 Eh
Thermal correction to Gibbs Free Energy 0.409788 Eh
Sum of electronic and zero-point Energies -1501.301885 Eh
Sum of electronic and thermal Energies -1501.269854 Eh
Sum of electronic and thermal Enthalpies -1501.268910 Eh
Sum of electronic and thermal Free Energies -1501.368722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3491 -5.5121 0.3284 11.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0938 -172.4411 -182.1537 12.4625 13.8362 3.7291

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