GENERAL INFO

Title: 000277267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.933113942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5550 -0.9581 -1.5802 1.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4671 -87.2054 -102.9680 0.9100 -1.0636 -5.1707

JOB |

Energies

Energy Value Units
SCF Done: -673.933043233 Eh
Zero-point correction 0.300791 Eh
Thermal correction to Energy 0.315052 Eh
Thermal correction to Enthalpy 0.315996 Eh
Thermal correction to Gibbs Free Energy 0.259915 Eh
Sum of electronic and zero-point Energies -673.632252 Eh
Sum of electronic and thermal Energies -673.617991 Eh
Sum of electronic and thermal Enthalpies -673.617047 Eh
Sum of electronic and thermal Free Energies -673.673128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 -0.0474 -1.8493 1.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6269 -86.6368 -103.4797 1.1027 -0.7049 4.2548

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