GENERAL INFO

Title: 000226940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143603
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: -673.988960909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1638 0.8237 3.3336 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7158 -92.2641 -103.6574 -3.3649 3.1716 1.8511

JOB |

Energies

Energy Value Units
SCF Done: -673.988831558 Eh
Zero-point correction 0.300345 Eh
Thermal correction to Energy 0.314673 Eh
Thermal correction to Enthalpy 0.315617 Eh
Thermal correction to Gibbs Free Energy 0.258952 Eh
Sum of electronic and zero-point Energies -673.688486 Eh
Sum of electronic and thermal Energies -673.674159 Eh
Sum of electronic and thermal Enthalpies -673.673215 Eh
Sum of electronic and thermal Free Energies -673.729879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3512 -2.7544 1.9325 3.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7507 -95.3074 -101.0980 0.9395 -4.8439 5.3124

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