GENERAL INFO

Title: 000217317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -824.024557084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1268 0.3659 -1.0354 1.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2528 -111.6725 -108.8471 9.3442 4.0379 5.2966

JOB |

Energies

Energy Value Units
SCF Done: -824.024485217 Eh
Zero-point correction 0.290594 Eh
Thermal correction to Energy 0.307940 Eh
Thermal correction to Enthalpy 0.308884 Eh
Thermal correction to Gibbs Free Energy 0.243361 Eh
Sum of electronic and zero-point Energies -823.733891 Eh
Sum of electronic and thermal Energies -823.716545 Eh
Sum of electronic and thermal Enthalpies -823.715601 Eh
Sum of electronic and thermal Free Energies -823.781125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1590 -0.5160 0.9644 1.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8397 -104.4973 -115.4126 -9.6584 -5.2488 -0.6077

Report data Creative Commons License
This HTML file Creative Commons License