GENERAL INFO

Title: 000246663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O5
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: -994.216140357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 1.6295 -6.1272 6.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7803 -126.4016 -129.5464 -0.2797 0.0710 4.9258

JOB |

Energies

Energy Value Units
SCF Done: -994.216182102 Eh
Zero-point correction 0.368320 Eh
Thermal correction to Energy 0.392462 Eh
Thermal correction to Enthalpy 0.393407 Eh
Thermal correction to Gibbs Free Energy 0.305373 Eh
Sum of electronic and zero-point Energies -993.847862 Eh
Sum of electronic and thermal Energies -993.823720 Eh
Sum of electronic and thermal Enthalpies -993.822776 Eh
Sum of electronic and thermal Free Energies -993.910809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 1.8341 -6.0689 6.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7677 -126.7475 -129.6961 0.0207 -0.1383 5.0876

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