GENERAL INFO

Title: 000268167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.971336241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1759 -1.6606 -1.3746 2.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8350 -108.0090 -102.4381 -1.3720 -2.8948 1.7146

JOB |

Energies

Energy Value Units
SCF Done: -785.971324572 Eh
Zero-point correction 0.289175 Eh
Thermal correction to Energy 0.304383 Eh
Thermal correction to Enthalpy 0.305327 Eh
Thermal correction to Gibbs Free Energy 0.245014 Eh
Sum of electronic and zero-point Energies -785.682150 Eh
Sum of electronic and thermal Energies -785.666942 Eh
Sum of electronic and thermal Enthalpies -785.665998 Eh
Sum of electronic and thermal Free Energies -785.726311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2133 -2.0972 0.4014 2.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9414 -102.8863 -107.6682 -3.4197 0.4137 2.2589

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