GENERAL INFO

Title: 000233469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138705
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: -712.030427908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6712 2.9208 2.7653 4.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9312 -103.0297 -102.0318 1.8784 7.1657 -2.6050

JOB |

Energies

Energy Value Units
SCF Done: -712.030374707 Eh
Zero-point correction 0.306691 Eh
Thermal correction to Energy 0.321094 Eh
Thermal correction to Enthalpy 0.322039 Eh
Thermal correction to Gibbs Free Energy 0.264443 Eh
Sum of electronic and zero-point Energies -711.723684 Eh
Sum of electronic and thermal Energies -711.709280 Eh
Sum of electronic and thermal Enthalpies -711.708336 Eh
Sum of electronic and thermal Free Energies -711.765932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7614 2.9577 -2.6682 4.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3595 -102.8117 -103.0844 -1.8923 6.2689 2.5667

Report data Creative Commons License
This HTML file Creative Commons License