GENERAL INFO

Title: 000189543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 3
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: -937.149114973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8017 1.8630 -1.0253 3.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5417 -141.2181 -124.3722 -19.1430 1.2575 -7.7259

JOB |

Energies

Energy Value Units
SCF Done: -937.149126850 Eh
Zero-point correction 0.299155 Eh
Thermal correction to Energy 0.318544 Eh
Thermal correction to Enthalpy 0.319488 Eh
Thermal correction to Gibbs Free Energy 0.250170 Eh
Sum of electronic and zero-point Energies -936.849972 Eh
Sum of electronic and thermal Energies -936.830583 Eh
Sum of electronic and thermal Enthalpies -936.829639 Eh
Sum of electronic and thermal Free Energies -936.898957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7184 -1.1898 1.8888 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9247 -142.6749 -122.3787 18.0321 -7.7787 1.7351

Report data Creative Commons License
This HTML file Creative Commons License