GENERAL INFO

Title: 000043879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -709.782938705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 0.0367 0.6174 0.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1110 -94.8668 -93.6392 0.5471 -8.4529 -0.2058

JOB |

Energies

Energy Value Units
SCF Done: -709.782919725 Eh
Zero-point correction 0.272851 Eh
Thermal correction to Energy 0.288964 Eh
Thermal correction to Enthalpy 0.289908 Eh
Thermal correction to Gibbs Free Energy 0.227218 Eh
Sum of electronic and zero-point Energies -709.510069 Eh
Sum of electronic and thermal Energies -709.493956 Eh
Sum of electronic and thermal Enthalpies -709.493012 Eh
Sum of electronic and thermal Free Energies -709.555702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3571 0.1212 -0.6026 0.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2979 -94.8304 -93.4430 1.2541 -8.5373 -0.2706

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