GENERAL INFO

Title: 000028093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18101
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: -751.461125905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1348 -2.2054 -0.1933 3.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6991 -95.6128 -106.7678 -7.5610 1.9947 0.1981

JOB |

Energies

Energy Value Units
SCF Done: -751.461117588 Eh
Zero-point correction 0.342510 Eh
Thermal correction to Energy 0.361981 Eh
Thermal correction to Enthalpy 0.362925 Eh
Thermal correction to Gibbs Free Energy 0.293680 Eh
Sum of electronic and zero-point Energies -751.118608 Eh
Sum of electronic and thermal Energies -751.099136 Eh
Sum of electronic and thermal Enthalpies -751.098192 Eh
Sum of electronic and thermal Free Energies -751.167437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3732 -1.9373 0.2732 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8454 -93.8642 -106.7356 7.3755 1.5362 -1.0923

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