GENERAL INFO

Title: 000286825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185294
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: -750.065926712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1850 1.8187 0.7890 3.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4317 -105.1452 -104.7927 -8.3638 -3.7949 -0.3649

JOB |

Energies

Energy Value Units
SCF Done: -750.065936922 Eh
Zero-point correction 0.309847 Eh
Thermal correction to Energy 0.326436 Eh
Thermal correction to Enthalpy 0.327380 Eh
Thermal correction to Gibbs Free Energy 0.263377 Eh
Sum of electronic and zero-point Energies -749.756090 Eh
Sum of electronic and thermal Energies -749.739501 Eh
Sum of electronic and thermal Enthalpies -749.738556 Eh
Sum of electronic and thermal Free Energies -749.802560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1980 1.9623 -0.0088 3.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6209 -105.4705 -104.5847 8.9543 -0.1857 0.1410

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