GENERAL INFO

Title: 000041942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 1
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: -673.961306151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8688 -3.8462 0.4672 3.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3957 -106.5898 -89.9368 -10.1167 1.2549 -0.8885

JOB |

Energies

Energy Value Units
SCF Done: -673.961260524 Eh
Zero-point correction 0.296235 Eh
Thermal correction to Energy 0.313475 Eh
Thermal correction to Enthalpy 0.314420 Eh
Thermal correction to Gibbs Free Energy 0.249693 Eh
Sum of electronic and zero-point Energies -673.665026 Eh
Sum of electronic and thermal Energies -673.647785 Eh
Sum of electronic and thermal Enthalpies -673.646841 Eh
Sum of electronic and thermal Free Energies -673.711567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 -2.8387 2.6780 3.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4578 -101.7364 -95.7326 -6.2381 6.2516 8.1986

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