GENERAL INFO

Title: 000241241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147079
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: -750.067108597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6209 -0.5120 0.6947 1.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1190 -99.8859 -110.6143 -2.3037 2.5074 -2.4945

JOB |

Energies

Energy Value Units
SCF Done: -750.067090295 Eh
Zero-point correction 0.312100 Eh
Thermal correction to Energy 0.327792 Eh
Thermal correction to Enthalpy 0.328736 Eh
Thermal correction to Gibbs Free Energy 0.268619 Eh
Sum of electronic and zero-point Energies -749.754991 Eh
Sum of electronic and thermal Energies -749.739298 Eh
Sum of electronic and thermal Enthalpies -749.738354 Eh
Sum of electronic and thermal Free Energies -749.798472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6239 0.4707 0.7209 1.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8696 -100.2270 -110.4192 -2.0787 -2.9275 2.8218

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