GENERAL INFO

Title: 000259299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO
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: -824.990291648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7594 -2.8609 1.0682 3.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4866 -112.8458 -122.5321 -13.0286 0.3273 2.2012

JOB |

Energies

Energy Value Units
SCF Done: -824.990321477 Eh
Zero-point correction 0.299467 Eh
Thermal correction to Energy 0.316695 Eh
Thermal correction to Enthalpy 0.317640 Eh
Thermal correction to Gibbs Free Energy 0.253642 Eh
Sum of electronic and zero-point Energies -824.690854 Eh
Sum of electronic and thermal Energies -824.673626 Eh
Sum of electronic and thermal Enthalpies -824.672682 Eh
Sum of electronic and thermal Free Energies -824.736680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9179 -3.0098 0.0424 3.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7489 -113.1434 -120.8675 -12.8637 -1.0800 2.4904

Report data Creative Commons License
This HTML file Creative Commons License