GENERAL INFO

Title: 000060258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 1
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: -731.617004011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0355 -1.6679 -3.8814 4.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5393 -95.9564 -111.3216 9.5002 4.1753 2.3558

JOB |

Energies

Energy Value Units
SCF Done: -731.616965298 Eh
Zero-point correction 0.357564 Eh
Thermal correction to Energy 0.377124 Eh
Thermal correction to Enthalpy 0.378068 Eh
Thermal correction to Gibbs Free Energy 0.307028 Eh
Sum of electronic and zero-point Energies -731.259402 Eh
Sum of electronic and thermal Energies -731.239841 Eh
Sum of electronic and thermal Enthalpies -731.238897 Eh
Sum of electronic and thermal Free Energies -731.309937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0689 1.7558 3.8332 4.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3636 -95.5283 -111.5305 -10.1336 -4.7931 1.9665

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