GENERAL INFO

Title: 000046952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -805.958735419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8508 -2.1334 -1.5361 8.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2560 -98.6847 -96.0521 -0.8797 6.8071 2.5080

JOB |

Energies

Energy Value Units
SCF Done: -805.958702972 Eh
Zero-point correction 0.353300 Eh
Thermal correction to Energy 0.373450 Eh
Thermal correction to Enthalpy 0.374395 Eh
Thermal correction to Gibbs Free Energy 0.304078 Eh
Sum of electronic and zero-point Energies -805.605403 Eh
Sum of electronic and thermal Energies -805.585253 Eh
Sum of electronic and thermal Enthalpies -805.584308 Eh
Sum of electronic and thermal Free Energies -805.654625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7207 -2.4031 -0.0151 8.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3150 -93.8890 -100.4489 7.6379 -1.5101 0.1620

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