GENERAL INFO

Title: 000034686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -862.056399025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0696 2.5643 -1.3720 2.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5213 -105.3922 -126.7329 7.3808 -0.4057 -5.5507

JOB |

Energies

Energy Value Units
SCF Done: -862.056410806 Eh
Zero-point correction 0.297986 Eh
Thermal correction to Energy 0.316126 Eh
Thermal correction to Enthalpy 0.317070 Eh
Thermal correction to Gibbs Free Energy 0.250962 Eh
Sum of electronic and zero-point Energies -861.758425 Eh
Sum of electronic and thermal Energies -861.740285 Eh
Sum of electronic and thermal Enthalpies -861.739341 Eh
Sum of electronic and thermal Free Energies -861.805448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0644 2.3305 1.7395 2.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8527 -108.5671 -124.9589 -7.0056 -1.3206 7.8967

Report data Creative Commons License
This HTML file Creative Commons License