GENERAL INFO

Title: 000042298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 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: -1087.49071381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5617 1.8883 -0.9091 2.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0983 -131.3535 -130.7726 0.2387 11.5871 -1.5318

JOB |

Energies

Energy Value Units
SCF Done: -1087.49068096 Eh
Zero-point correction 0.390212 Eh
Thermal correction to Energy 0.414789 Eh
Thermal correction to Enthalpy 0.415733 Eh
Thermal correction to Gibbs Free Energy 0.333463 Eh
Sum of electronic and zero-point Energies -1087.100469 Eh
Sum of electronic and thermal Energies -1087.075892 Eh
Sum of electronic and thermal Enthalpies -1087.074948 Eh
Sum of electronic and thermal Free Energies -1087.157218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 1.8971 1.0483 2.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2332 -130.5008 -129.7659 4.0388 11.2036 4.9610

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