GENERAL INFO

Title: 000292419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.822984437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2773 0.4741 -0.8842 3.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0859 -94.0962 -102.2647 -4.4381 -6.2769 4.8430

JOB |

Energies

Energy Value Units
SCF Done: -710.823006076 Eh
Zero-point correction 0.280274 Eh
Thermal correction to Energy 0.296859 Eh
Thermal correction to Enthalpy 0.297803 Eh
Thermal correction to Gibbs Free Energy 0.234561 Eh
Sum of electronic and zero-point Energies -710.542732 Eh
Sum of electronic and thermal Energies -710.526147 Eh
Sum of electronic and thermal Enthalpies -710.525203 Eh
Sum of electronic and thermal Free Energies -710.588445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2957 0.2629 0.9041 3.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2471 -92.3856 -104.7114 5.9478 -3.7323 -0.6830

Report data Creative Commons License
This HTML file Creative Commons License