GENERAL INFO

Title: 000285842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO
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: -866.605025559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 0.9024 1.8749 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8476 -124.5261 -119.8465 -3.4058 -0.8585 -5.8250

JOB |

Energies

Energy Value Units
SCF Done: -866.604991236 Eh
Zero-point correction 0.373675 Eh
Thermal correction to Energy 0.392520 Eh
Thermal correction to Enthalpy 0.393464 Eh
Thermal correction to Gibbs Free Energy 0.324204 Eh
Sum of electronic and zero-point Energies -866.231317 Eh
Sum of electronic and thermal Energies -866.212471 Eh
Sum of electronic and thermal Enthalpies -866.211527 Eh
Sum of electronic and thermal Free Energies -866.280787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 -0.8909 -1.8761 2.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9587 -124.2801 -119.7854 3.8197 0.3979 -5.3909

Report data Creative Commons License
This HTML file Creative Commons License