GENERAL INFO

Title: 000048729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -881.982077172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 1.4037 0.0943 1.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5505 -124.5374 -125.7470 0.3175 2.7561 0.0874

JOB |

Energies

Energy Value Units
SCF Done: -881.981969480 Eh
Zero-point correction 0.367027 Eh
Thermal correction to Energy 0.388407 Eh
Thermal correction to Enthalpy 0.389351 Eh
Thermal correction to Gibbs Free Energy 0.315874 Eh
Sum of electronic and zero-point Energies -881.614943 Eh
Sum of electronic and thermal Energies -881.593562 Eh
Sum of electronic and thermal Enthalpies -881.592618 Eh
Sum of electronic and thermal Free Energies -881.666095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 -1.4009 0.0127 1.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8424 -124.4727 -125.6428 -1.5353 -2.9514 0.4516

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