GENERAL INFO

Title: 000181854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 3
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: -862.321972105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0978 -2.6122 -2.8002 6.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8259 -104.8741 -108.4837 10.5652 6.3139 2.0055

JOB |

Energies

Energy Value Units
SCF Done: -862.322000582 Eh
Zero-point correction 0.313496 Eh
Thermal correction to Energy 0.331691 Eh
Thermal correction to Enthalpy 0.332635 Eh
Thermal correction to Gibbs Free Energy 0.265666 Eh
Sum of electronic and zero-point Energies -862.008505 Eh
Sum of electronic and thermal Energies -861.990310 Eh
Sum of electronic and thermal Enthalpies -861.989365 Eh
Sum of electronic and thermal Free Energies -862.056334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8228 3.0825 -2.8095 6.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7215 -106.7399 -109.0619 13.2016 -6.5935 -0.8131

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