GENERAL INFO

Title: 000092492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59954
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: -673.947761037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1926 0.6873 -0.3769 0.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1518 -95.8319 -97.6291 9.9746 3.1830 -1.5413

JOB |

Energies

Energy Value Units
SCF Done: -673.947755115 Eh
Zero-point correction 0.300231 Eh
Thermal correction to Energy 0.314454 Eh
Thermal correction to Enthalpy 0.315398 Eh
Thermal correction to Gibbs Free Energy 0.260883 Eh
Sum of electronic and zero-point Energies -673.647524 Eh
Sum of electronic and thermal Energies -673.633301 Eh
Sum of electronic and thermal Enthalpies -673.632357 Eh
Sum of electronic and thermal Free Energies -673.686872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2024 -0.6791 -0.3866 0.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3802 -95.5905 -97.6089 10.1691 -2.9498 1.6131

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