GENERAL INFO

Title: 000233927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138384
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: -824.062384298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4032 1.1588 0.1893 1.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5218 -107.0214 -113.5873 1.2362 -1.4450 3.0995

JOB |

Energies

Energy Value Units
SCF Done: -824.062386645 Eh
Zero-point correction 0.294145 Eh
Thermal correction to Energy 0.311201 Eh
Thermal correction to Enthalpy 0.312145 Eh
Thermal correction to Gibbs Free Energy 0.247945 Eh
Sum of electronic and zero-point Energies -823.768241 Eh
Sum of electronic and thermal Energies -823.751186 Eh
Sum of electronic and thermal Enthalpies -823.750242 Eh
Sum of electronic and thermal Free Energies -823.814442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2675 -1.2947 0.2571 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2578 -105.8337 -114.7867 2.6798 2.7568 0.2173

Report data Creative Commons License
This HTML file Creative Commons License