GENERAL INFO

Title: 000003106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -751.470183210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6323 2.2582 -2.1451 3.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5239 -102.8580 -106.6805 -9.6215 7.6907 -2.5891

JOB |

Energies

Energy Value Units
SCF Done: -751.470187247 Eh
Zero-point correction 0.344305 Eh
Thermal correction to Energy 0.363902 Eh
Thermal correction to Enthalpy 0.364846 Eh
Thermal correction to Gibbs Free Energy 0.293879 Eh
Sum of electronic and zero-point Energies -751.125883 Eh
Sum of electronic and thermal Energies -751.106285 Eh
Sum of electronic and thermal Enthalpies -751.105341 Eh
Sum of electronic and thermal Free Energies -751.176308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6175 -2.3139 -2.0894 3.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4840 -102.2973 -107.1643 -10.3940 -7.5774 2.4623

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