GENERAL INFO

Title: 000241242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147083
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: -750.071754206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4908 2.0716 0.1118 2.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6693 -110.9493 -109.8112 1.3503 -2.7416 -0.5019

JOB |

Energies

Energy Value Units
SCF Done: -750.071820880 Eh
Zero-point correction 0.311862 Eh
Thermal correction to Energy 0.327533 Eh
Thermal correction to Enthalpy 0.328478 Eh
Thermal correction to Gibbs Free Energy 0.269276 Eh
Sum of electronic and zero-point Energies -749.759959 Eh
Sum of electronic and thermal Energies -749.744288 Eh
Sum of electronic and thermal Enthalpies -749.743343 Eh
Sum of electronic and thermal Free Energies -749.802544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6948 -1.8862 0.3136 2.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1567 -110.7602 -109.8717 1.1616 2.2771 0.0582

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