GENERAL INFO

Title: 000126894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 4
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: -825.641370476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9773 9.2484 2.9643 11.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6339 -96.9315 -107.2528 31.3787 16.7598 -7.0651

JOB |

Energies

Energy Value Units
SCF Done: -825.641282488 Eh
Zero-point correction 0.341291 Eh
Thermal correction to Energy 0.360396 Eh
Thermal correction to Enthalpy 0.361340 Eh
Thermal correction to Gibbs Free Energy 0.295450 Eh
Sum of electronic and zero-point Energies -825.299991 Eh
Sum of electronic and thermal Energies -825.280886 Eh
Sum of electronic and thermal Enthalpies -825.279942 Eh
Sum of electronic and thermal Free Energies -825.345833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4562 9.8426 2.1091 11.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9364 -111.6465 -100.2917 -36.8232 -3.7267 3.3624

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