GENERAL INFO

Title: 000195972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 5 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: -1390.76546632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4966 -0.3991 -5.9168 6.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9504 -171.7934 -183.9093 -16.2322 13.9349 5.7748

JOB |

Energies

Energy Value Units
SCF Done: -1390.76534945 Eh
Zero-point correction 0.493725 Eh
Thermal correction to Energy 0.527255 Eh
Thermal correction to Enthalpy 0.528199 Eh
Thermal correction to Gibbs Free Energy 0.420690 Eh
Sum of electronic and zero-point Energies -1390.271624 Eh
Sum of electronic and thermal Energies -1390.238095 Eh
Sum of electronic and thermal Enthalpies -1390.237150 Eh
Sum of electronic and thermal Free Energies -1390.344660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4826 -4.5240 3.8451 6.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1367 -173.2247 -180.3223 -3.2524 19.2913 7.8457

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