GENERAL INFO

Title: 000234876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137877
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: -750.031923679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1488 -1.3725 0.1822 1.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9010 -115.9824 -102.9118 5.6364 1.5551 4.6833

JOB |

Energies

Energy Value Units
SCF Done: -750.031924827 Eh
Zero-point correction 0.309379 Eh
Thermal correction to Energy 0.326408 Eh
Thermal correction to Enthalpy 0.327353 Eh
Thermal correction to Gibbs Free Energy 0.262629 Eh
Sum of electronic and zero-point Energies -749.722546 Eh
Sum of electronic and thermal Energies -749.705516 Eh
Sum of electronic and thermal Enthalpies -749.704572 Eh
Sum of electronic and thermal Free Energies -749.769295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0899 -1.2250 0.7409 1.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3082 -110.3008 -109.0347 5.0557 -0.7871 7.9429

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