GENERAL INFO

Title: 000212598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.161201273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2990 2.1201 -1.3531 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6078 -109.5542 -111.3450 1.4247 -1.6476 -2.4631

JOB |

Energies

Energy Value Units
SCF Done: -825.161156632 Eh
Zero-point correction 0.311904 Eh
Thermal correction to Energy 0.330498 Eh
Thermal correction to Enthalpy 0.331442 Eh
Thermal correction to Gibbs Free Energy 0.261721 Eh
Sum of electronic and zero-point Energies -824.849252 Eh
Sum of electronic and thermal Energies -824.830658 Eh
Sum of electronic and thermal Enthalpies -824.829714 Eh
Sum of electronic and thermal Free Energies -824.899435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3202 -0.4354 1.5631 2.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2542 -104.1143 -110.7258 -5.1358 0.1565 -3.6062

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