GENERAL INFO

Title: 000265857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O
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: -842.232178170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8033 -3.2996 0.9369 3.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9262 -107.9969 -121.0761 14.0883 -2.7746 -1.9731

JOB |

Energies

Energy Value Units
SCF Done: -842.232195111 Eh
Zero-point correction 0.308997 Eh
Thermal correction to Energy 0.326610 Eh
Thermal correction to Enthalpy 0.327554 Eh
Thermal correction to Gibbs Free Energy 0.263218 Eh
Sum of electronic and zero-point Energies -841.923199 Eh
Sum of electronic and thermal Energies -841.905585 Eh
Sum of electronic and thermal Enthalpies -841.904641 Eh
Sum of electronic and thermal Free Energies -841.968977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9221 -3.1966 1.0512 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4324 -108.8272 -121.0015 13.3082 -3.1326 -2.2384

Report data Creative Commons License
This HTML file Creative Commons License