GENERAL INFO

Title: 000203499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.711397363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5569 -1.3480 0.1789 8.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4333 -85.1066 -81.6178 3.4029 0.7111 -2.9648

JOB |

Energies

Energy Value Units
SCF Done: -676.711487795 Eh
Zero-point correction 0.356890 Eh
Thermal correction to Energy 0.374601 Eh
Thermal correction to Enthalpy 0.375545 Eh
Thermal correction to Gibbs Free Energy 0.310859 Eh
Sum of electronic and zero-point Energies -676.354598 Eh
Sum of electronic and thermal Energies -676.336887 Eh
Sum of electronic and thermal Enthalpies -676.335943 Eh
Sum of electronic and thermal Free Energies -676.400629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3657 -0.7753 -0.8496 7.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3825 -80.6152 -86.2161 0.2982 2.2268 -2.0437

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