GENERAL INFO

Title: 000003789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: -712.233891096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2327 2.2320 0.4526 3.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2710 -98.4192 -96.9478 -4.2196 -0.9375 -0.2206

JOB |

Energies

Energy Value Units
SCF Done: -712.233789070 Eh
Zero-point correction 0.320859 Eh
Thermal correction to Energy 0.335844 Eh
Thermal correction to Enthalpy 0.336788 Eh
Thermal correction to Gibbs Free Energy 0.280576 Eh
Sum of electronic and zero-point Energies -711.912930 Eh
Sum of electronic and thermal Energies -711.897945 Eh
Sum of electronic and thermal Enthalpies -711.897001 Eh
Sum of electronic and thermal Free Energies -711.953213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2715 2.1893 -0.3746 3.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3274 -98.5009 -96.9841 4.1842 -1.0273 0.2737

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