GENERAL INFO

Title: 000170534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 1
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: -710.816741833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6803 0.0993 0.5084 0.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7335 -87.5464 -105.1727 9.0402 -1.0932 -2.2099

JOB |

Energies

Energy Value Units
SCF Done: -710.816716797 Eh
Zero-point correction 0.281110 Eh
Thermal correction to Energy 0.297268 Eh
Thermal correction to Enthalpy 0.298212 Eh
Thermal correction to Gibbs Free Energy 0.236813 Eh
Sum of electronic and zero-point Energies -710.535606 Eh
Sum of electronic and thermal Energies -710.519449 Eh
Sum of electronic and thermal Enthalpies -710.518505 Eh
Sum of electronic and thermal Free Energies -710.579904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6688 -0.0809 -0.5267 0.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1009 -88.3737 -105.0826 -9.3203 1.0467 -2.2038

Report data Creative Commons License
This HTML file Creative Commons License