GENERAL INFO

Title: 000057845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 2
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: -844.742056738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4874 1.5923 -1.0572 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0875 -121.4172 -113.4952 7.0256 -1.4251 -5.7091

JOB |

Energies

Energy Value Units
SCF Done: -844.742069872 Eh
Zero-point correction 0.364717 Eh
Thermal correction to Energy 0.386152 Eh
Thermal correction to Enthalpy 0.387096 Eh
Thermal correction to Gibbs Free Energy 0.312996 Eh
Sum of electronic and zero-point Energies -844.377353 Eh
Sum of electronic and thermal Energies -844.355918 Eh
Sum of electronic and thermal Enthalpies -844.354974 Eh
Sum of electronic and thermal Free Energies -844.429074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5554 -1.4575 1.2079 1.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7971 -122.7628 -112.5309 -6.4082 1.8364 -4.4718

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