GENERAL INFO

Title: 000273664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170417
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: -750.079742951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5378 -1.7200 -0.9006 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7249 -116.2191 -104.3873 -0.4621 1.2539 2.0029

JOB |

Energies

Energy Value Units
SCF Done: -750.079647144 Eh
Zero-point correction 0.314331 Eh
Thermal correction to Energy 0.328739 Eh
Thermal correction to Enthalpy 0.329684 Eh
Thermal correction to Gibbs Free Energy 0.273940 Eh
Sum of electronic and zero-point Energies -749.765316 Eh
Sum of electronic and thermal Energies -749.750908 Eh
Sum of electronic and thermal Enthalpies -749.749963 Eh
Sum of electronic and thermal Free Energies -749.805707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6016 -1.6090 0.9235 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2499 -116.2834 -104.3133 1.2081 1.1714 -1.6508

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