GENERAL INFO

Title: 000017708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 2
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: -824.039997804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4885 0.1844 1.7217 1.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2259 -111.0367 -103.9281 0.2460 -10.6864 7.3092

JOB |

Energies

Energy Value Units
SCF Done: -824.039986579 Eh
Zero-point correction 0.291452 Eh
Thermal correction to Energy 0.309165 Eh
Thermal correction to Enthalpy 0.310109 Eh
Thermal correction to Gibbs Free Energy 0.243478 Eh
Sum of electronic and zero-point Energies -823.748535 Eh
Sum of electronic and thermal Energies -823.730822 Eh
Sum of electronic and thermal Enthalpies -823.729878 Eh
Sum of electronic and thermal Free Energies -823.796508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5509 -0.5553 -1.6198 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7207 -114.0691 -101.2787 -5.0146 -10.5750 -1.6292

Report data Creative Commons License
This HTML file Creative Commons License