GENERAL INFO

Title: 000060401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.088968827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.1094 -5.4634 -2.9697 27.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
25.5656 -103.3830 -103.4001 22.4701 -6.3121 2.2875

JOB |

Energies

Energy Value Units
SCF Done: -902.088873892 Eh
Zero-point correction 0.366553 Eh
Thermal correction to Energy 0.387412 Eh
Thermal correction to Enthalpy 0.388356 Eh
Thermal correction to Gibbs Free Energy 0.314889 Eh
Sum of electronic and zero-point Energies -901.722321 Eh
Sum of electronic and thermal Energies -901.701462 Eh
Sum of electronic and thermal Enthalpies -901.700518 Eh
Sum of electronic and thermal Free Energies -901.773985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.2322 -5.2018 1.6867 27.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
27.6900 -103.3907 -105.9550 -11.4895 -7.6549 -2.5905

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