GENERAL INFO

Title: 000275934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO
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: -711.975115528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6893 -0.3797 3.5185 3.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7453 -101.2400 -106.9130 -0.1680 7.1472 -0.8908

JOB |

Energies

Energy Value Units
SCF Done: -711.975043925 Eh
Zero-point correction 0.306191 Eh
Thermal correction to Energy 0.321421 Eh
Thermal correction to Enthalpy 0.322366 Eh
Thermal correction to Gibbs Free Energy 0.262985 Eh
Sum of electronic and zero-point Energies -711.668853 Eh
Sum of electronic and thermal Energies -711.653622 Eh
Sum of electronic and thermal Enthalpies -711.652678 Eh
Sum of electronic and thermal Free Energies -711.712059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5219 -3.5450 -0.7062 3.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5780 -106.2499 -102.1616 6.6101 0.9212 -2.2778

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