GENERAL INFO

Title: 000289253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO
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: -752.453323067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7501 1.7196 0.4265 2.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8817 -110.1554 -105.1937 2.5936 -0.0664 -2.2642

JOB |

Energies

Energy Value Units
SCF Done: -752.453349020 Eh
Zero-point correction 0.351809 Eh
Thermal correction to Energy 0.370536 Eh
Thermal correction to Enthalpy 0.371480 Eh
Thermal correction to Gibbs Free Energy 0.305370 Eh
Sum of electronic and zero-point Energies -752.101540 Eh
Sum of electronic and thermal Energies -752.082813 Eh
Sum of electronic and thermal Enthalpies -752.081869 Eh
Sum of electronic and thermal Free Energies -752.147979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8481 1.6600 -0.1761 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1268 -110.9133 -104.6644 -1.7728 -0.5791 1.4870

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