GENERAL INFO

Title: 000129720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -785.929749632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6074 -0.5294 -0.2626 1.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9884 -92.0208 -99.0086 -4.0622 1.2932 -5.6787

JOB |

Energies

Energy Value Units
SCF Done: -785.929637567 Eh
Zero-point correction 0.285646 Eh
Thermal correction to Energy 0.302843 Eh
Thermal correction to Enthalpy 0.303787 Eh
Thermal correction to Gibbs Free Energy 0.239568 Eh
Sum of electronic and zero-point Energies -785.643991 Eh
Sum of electronic and thermal Energies -785.626795 Eh
Sum of electronic and thermal Enthalpies -785.625851 Eh
Sum of electronic and thermal Free Energies -785.690070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5525 0.5177 0.5019 1.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0692 -89.8917 -102.3467 5.3116 0.9267 -0.5340

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