GENERAL INFO

Title: 000060759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45342
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: -862.066013767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7710 -2.5279 -0.8801 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4995 -105.1935 -113.8713 4.9745 3.1927 5.7249

JOB |

Energies

Energy Value Units
SCF Done: -862.066131609 Eh
Zero-point correction 0.300388 Eh
Thermal correction to Energy 0.316673 Eh
Thermal correction to Enthalpy 0.317617 Eh
Thermal correction to Gibbs Free Energy 0.257646 Eh
Sum of electronic and zero-point Energies -861.765744 Eh
Sum of electronic and thermal Energies -861.749459 Eh
Sum of electronic and thermal Enthalpies -861.748515 Eh
Sum of electronic and thermal Free Energies -861.808486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9264 -2.4292 -0.8298 3.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9204 -104.5809 -114.1243 4.0234 2.7200 5.6699

Report data Creative Commons License
This HTML file Creative Commons License