GENERAL INFO

Title: 000267893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.026598283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4154 6.7015 0.4833 6.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2066 -107.2500 -93.6170 12.7019 2.7319 -0.9951

JOB |

Energies

Energy Value Units
SCF Done: -711.026577935 Eh
Zero-point correction 0.298117 Eh
Thermal correction to Energy 0.312890 Eh
Thermal correction to Enthalpy 0.313834 Eh
Thermal correction to Gibbs Free Energy 0.256844 Eh
Sum of electronic and zero-point Energies -710.728461 Eh
Sum of electronic and thermal Energies -710.713688 Eh
Sum of electronic and thermal Enthalpies -710.712744 Eh
Sum of electronic and thermal Free Energies -710.769734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1979 -6.7598 -0.1047 6.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5531 -108.6780 -93.5251 -12.6849 -2.0386 -0.2012

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