GENERAL INFO

Title: 000254708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157107
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: -785.984967452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4239 2.2750 2.6828 4.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4664 -99.0822 -106.2239 3.6897 -0.8558 8.5206

JOB |

Energies

Energy Value Units
SCF Done: -785.984978712 Eh
Zero-point correction 0.284784 Eh
Thermal correction to Energy 0.302421 Eh
Thermal correction to Enthalpy 0.303365 Eh
Thermal correction to Gibbs Free Energy 0.238595 Eh
Sum of electronic and zero-point Energies -785.700194 Eh
Sum of electronic and thermal Energies -785.682558 Eh
Sum of electronic and thermal Enthalpies -785.681614 Eh
Sum of electronic and thermal Free Energies -785.746383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1956 3.6160 0.5947 4.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9367 -93.4519 -111.7136 2.8284 -2.3165 -2.3884

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