GENERAL INFO

Title: 000286855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO
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: -750.076042713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3727 2.1226 0.4119 3.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5401 -110.6804 -108.0926 2.4195 -0.9400 -1.1838

JOB |

Energies

Energy Value Units
SCF Done: -750.076239000 Eh
Zero-point correction 0.314923 Eh
Thermal correction to Energy 0.328795 Eh
Thermal correction to Enthalpy 0.329740 Eh
Thermal correction to Gibbs Free Energy 0.274449 Eh
Sum of electronic and zero-point Energies -749.761316 Eh
Sum of electronic and thermal Energies -749.747444 Eh
Sum of electronic and thermal Enthalpies -749.746499 Eh
Sum of electronic and thermal Free Energies -749.801790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2776 -2.2619 0.0130 3.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2051 -111.0414 -107.7814 3.3591 -0.0059 0.0307

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