GENERAL INFO

Title: 000052261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -828.788861718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1055 -1.5153 -0.0646 1.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9403 -117.9451 -118.3850 12.4216 4.3386 -1.8767

JOB |

Energies

Energy Value Units
SCF Done: -828.788854466 Eh
Zero-point correction 0.378883 Eh
Thermal correction to Energy 0.400369 Eh
Thermal correction to Enthalpy 0.401313 Eh
Thermal correction to Gibbs Free Energy 0.323890 Eh
Sum of electronic and zero-point Energies -828.409972 Eh
Sum of electronic and thermal Energies -828.388485 Eh
Sum of electronic and thermal Enthalpies -828.387541 Eh
Sum of electronic and thermal Free Energies -828.464964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0993 1.5209 0.0271 1.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5282 -118.1554 -118.3322 -12.9682 -3.7637 -1.9699

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