GENERAL INFO

Title: 000045787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 1 O 3
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: -826.977033979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1999 -1.2887 -0.8036 8.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0571 -89.2522 -99.5272 -4.9257 -0.8531 2.7343

JOB |

Energies

Energy Value Units
SCF Done: -826.976989211 Eh
Zero-point correction 0.363179 Eh
Thermal correction to Energy 0.383471 Eh
Thermal correction to Enthalpy 0.384415 Eh
Thermal correction to Gibbs Free Energy 0.315666 Eh
Sum of electronic and zero-point Energies -826.613810 Eh
Sum of electronic and thermal Energies -826.593519 Eh
Sum of electronic and thermal Enthalpies -826.592575 Eh
Sum of electronic and thermal Free Energies -826.661323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5301 1.7450 0.8789 7.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3617 -88.2654 -100.0866 5.0121 -0.5001 0.5519

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